N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]piperidine-1-carboxamide;methyl 4-[[4-(1,3-benzodioxol-5-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate

C55H56N6O9 — CID 158141376

IUPACN-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]piperidine-1-carboxamide;methyl 4-[[4-(1,3-benzodioxol-5-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(-c3ccc4c(c3)OCO4)cc2)cc1.NNC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(-c3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C28H28N2O5.C27H28N4O4/c1-33-27(31)22-7-5-20(6-8-22)18-30(28(32)29-15-3-2-4-16-29)24-12-9-21(10-13-24)23-11-14-25-26(17-23)35-19-34-25;28-29-26(32)21-6-4-19(5-7-21)17-31(27(33)30-14-2-1-3-15-30)23-11-8-20(9-12-23)22-10-13-24-25(16-22)35-18-34-24/h5-14,17H,2-4,15-16,18-19H2,1H3;4-13,16H,1-3,14-15,17-18,28H2,(H,29,32)
InChIKeyFTZDWOHGGMANEV-UHFFFAOYSA-N
MW945.09 g/mol
LogP9.78
Rot. Bonds10

About N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]piperidine-1-carboxamide;methyl 4-[[4-(1,3-benzodioxol-5-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate

N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]piperidine-1-carboxamide;methyl 4-[[4-(1,3-benzodioxol-5-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate (PubChem CID 158141376) has the molecular formula C55H56N6O9 and a molecular weight of 945.09 g/mol. Its IUPAC name is N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]piperidine-1-carboxamide;methyl 4-[[4-(1,3-benzodioxol-5-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate.

Molecular Properties

Compound NameN-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]piperidine-1-carboxamide;methyl 4-[[4-(1,3-benzodioxol-5-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
PubChem CID158141376
Molecular FormulaC55H56N6O9
Molecular Weight945.09 g/mol
Exact Mass944.41
IUPAC NameN-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]piperidine-1-carboxamide;methyl 4-[[4-(1,3-benzodioxol-5-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(-c3ccc4c(c3)OCO4)cc2)cc1.NNC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(-c3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C28H28N2O5.C27H28N4O4/c1-33-27(31)22-7-5-20(6-8-22)18-30(28(32)29-15-3-2-4-16-29)24-12-9-21(10-13-24)23-11-14-25-26(17-23)35-19-34-25;28-29-26(32)21-6-4-19(5-7-21)17-31(27(33)30-14-2-1-3-15-30)23-11-8-20(9-12-23)22-10-13-24-25(16-22)35-18-34-24/h5-14,17H,2-4,15-16,18-19H2,1H3;4-13,16H,1-3,14-15,17-18,28H2,(H,29,32)
InChIKeyFTZDWOHGGMANEV-UHFFFAOYSA-N
XLogP9.78
TPSA165.44 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500945.09
LogP ≤ 59.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140894264
methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 160695024
N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]azetidine-1-carboxamide
CID 86281473
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-[3-(1,3-benzodioxol-5-yl)phenyl]piperidine-1-carboxamide
CID 158288908
N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;methyl 4-[[4-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 160589820
methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate
CID 158775998
N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]phenyl]methyl]piperidine-1-carboxamide;N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]piperidine-1-carboxamide
CID 159903665
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate
CID 160602978
methyl 4-[[4-methylsulfanyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 140894821
methyl 4-[[3-(1-methylindazol-6-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 158523107
methyl 4-[[4-fluoro-3-methyl-N-(morpholine-4-carbonyl)anilino]methyl]benzoate
CID 163940319
methyl 4-[[N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-4-[4-methanimidoyl-3-(methylamino)phenyl]anilino]methyl]benzoate
CID 147480617

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]piperidine-1-carboxamide;methyl 4-[[4-(1,3-benzodioxol-5-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate?
The IUPAC name of N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]piperidine-1-carboxamide;methyl 4-[[4-(1,3-benzodioxol-5-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate (CID 158141376) is N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]piperidine-1-carboxamide;methyl 4-[[4-(1,3-benzodioxol-5-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate.
What is the SMILES notation for N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]piperidine-1-carboxamide;methyl 4-[[4-(1,3-benzodioxol-5-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate?
The canonical SMILES for N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]piperidine-1-carboxamide;methyl 4-[[4-(1,3-benzodioxol-5-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(-c3ccc4c(c3)OCO4)cc2)cc1.NNC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2ccc(-c3ccc4c(c3)OCO4)cc2)cc1.
What is the InChIKey of N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]piperidine-1-carboxamide;methyl 4-[[4-(1,3-benzodioxol-5-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate?
The InChIKey is FTZDWOHGGMANEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5.C27H28N4O4/c1-33-27(31)22-7-5-20(6-8-22)18-30(28(32)29-15-3-2-4-16-29)24-12-9-21(10-13-24)23-11-14-25-26(17-23)35-19-34-25;28-29-26(32)21-6-4-19(5-7-21)17-31(27(33)30-14-2-1-3-15-30)23-11-8-20(9-12-23)22-10-13-24-25(16-22)35-18-34-24/h5-14,17H,2-4,15-16,18-19H2,1H3;4-13,16H,1-3,14-15,17-18,28H2,(H,29,32).
What are the key properties of N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]piperidine-1-carboxamide;methyl 4-[[4-(1,3-benzodioxol-5-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate?
N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]piperidine-1-carboxamide;methyl 4-[[4-(1,3-benzodioxol-5-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate has a molecular weight of 945.09 g/mol, XLogP of 9.78, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]piperidine-1-carboxamide;methyl 4-[[4-(1,3-benzodioxol-5-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate is sourced from PubChem (CID 158141376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).