N-[[4-(2-aminoacetyl)phenyl]methyl]-N-[3-(1,3-benzodioxol-5-yl)phenyl]piperidine-1-carboxamide

C28H29N3O4 — CID 158288908

IUPACN-[[4-(2-aminoacetyl)phenyl]methyl]-N-[3-(1,3-benzodioxol-5-yl)phenyl]piperidine-1-carboxamide
SMILESNCC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(-c3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C28H29N3O4/c29-17-25(32)21-9-7-20(8-10-21)18-31(28(33)30-13-2-1-3-14-30)24-6-4-5-22(15-24)23-11-12-26-27(16-23)35-19-34-26/h4-12,15-16H,1-3,13-14,17-19,29H2
InChIKeyREIDOJCCFUJUGX-UHFFFAOYSA-N
MW471.56 g/mol
LogP4.84
Rot. Bonds6

About N-[[4-(2-aminoacetyl)phenyl]methyl]-N-[3-(1,3-benzodioxol-5-yl)phenyl]piperidine-1-carboxamide

N-[[4-(2-aminoacetyl)phenyl]methyl]-N-[3-(1,3-benzodioxol-5-yl)phenyl]piperidine-1-carboxamide (PubChem CID 158288908) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)phenyl]methyl]-N-[3-(1,3-benzodioxol-5-yl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[[4-(2-aminoacetyl)phenyl]methyl]-N-[3-(1,3-benzodioxol-5-yl)phenyl]piperidine-1-carboxamide
PubChem CID158288908
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC NameN-[[4-(2-aminoacetyl)phenyl]methyl]-N-[3-(1,3-benzodioxol-5-yl)phenyl]piperidine-1-carboxamide
SMILESNCC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(-c3ccc4c(c3)OCO4)c2)cc1
InChIInChI=1S/C28H29N3O4/c29-17-25(32)21-9-7-20(8-10-21)18-31(28(33)30-13-2-1-3-14-30)24-6-4-5-22(15-24)23-11-12-26-27(16-23)35-19-34-26/h4-12,15-16H,1-3,13-14,17-19,29H2
InChIKeyREIDOJCCFUJUGX-UHFFFAOYSA-N
XLogP4.84
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]azetidine-1-carboxamide
CID 86281473
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
N-[4-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydrazinecarbonyl)phenyl]methyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 140894264
N-[3-(1,3-benzodioxol-5-yl)phenyl]-N-[[4-(hydroxycarbamoyl)-2-methylphenyl]methyl]morpholine-4-carboxamide
CID 170096833
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate
CID 160602978
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-(1,3-benzodioxol-5-ylmethyl)-N-(3-phenylphenyl)-3-piperidin-1-ylpropanamide
CID 4151500
methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate
CID 158775998
methyl 4-[[3-(1-methylindazol-6-yl)-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 158523107
N-[[4-(2-aminoacetyl)phenyl]methyl]-1,1-dioxo-N-(4-phenylphenyl)-1,4-thiazinane-4-carboxamide;N-[[4-[2-[(2,2-difluoroacetyl)amino]acetyl]phenyl]methyl]-N-(4-phenylphenyl)piperidine-1-carboxamide
CID 159631313
methyl (E)-3-[3-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl-(cyclohexanecarbonyl)amino]phenyl]prop-2-enoate
CID 10117653
methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate
CID 140894306

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-[3-(1,3-benzodioxol-5-yl)phenyl]piperidine-1-carboxamide?
The IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-[3-(1,3-benzodioxol-5-yl)phenyl]piperidine-1-carboxamide (CID 158288908) is N-[[4-(2-aminoacetyl)phenyl]methyl]-N-[3-(1,3-benzodioxol-5-yl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-[3-(1,3-benzodioxol-5-yl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-[3-(1,3-benzodioxol-5-yl)phenyl]piperidine-1-carboxamide is NCC(=O)c1ccc(CN(C(=O)N2CCCCC2)c2cccc(-c3ccc4c(c3)OCO4)c2)cc1.
What is the InChIKey of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-[3-(1,3-benzodioxol-5-yl)phenyl]piperidine-1-carboxamide?
The InChIKey is REIDOJCCFUJUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O4/c29-17-25(32)21-9-7-20(8-10-21)18-31(28(33)30-13-2-1-3-14-30)24-6-4-5-22(15-24)23-11-12-26-27(16-23)35-19-34-26/h4-12,15-16H,1-3,13-14,17-19,29H2.
What are the key properties of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-[3-(1,3-benzodioxol-5-yl)phenyl]piperidine-1-carboxamide?
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-[3-(1,3-benzodioxol-5-yl)phenyl]piperidine-1-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-[3-(1,3-benzodioxol-5-yl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 158288908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).