N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide;methyl 4-[(N-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino)methyl]benzoate

C50H53N9O5 — CID 158212504

IUPACN-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide;methyl 4-[(N-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2)cc1.NCC(=O)c1ccc(CN(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2)cc1
InChIInChI=1S/C25H27N5O2.C25H26N4O3/c26-18-23(31)21-11-9-20(10-12-21)19-30(22-6-2-1-3-7-22)25(32)29-16-14-28(15-17-29)24-8-4-5-13-27-24;1-32-24(30)21-12-10-20(11-13-21)19-29(22-7-3-2-4-8-22)25(31)28-17-15-27(16-18-28)23-9-5-6-14-26-23/h1-13H,14-19,26H2;2-14H,15-19H2,1H3
InChIKeyGCGBOBAAOXNTQI-UHFFFAOYSA-N
MW860.03 g/mol
LogP6.99
Rot. Bonds11

About N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide;methyl 4-[(N-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino)methyl]benzoate

N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide;methyl 4-[(N-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino)methyl]benzoate (PubChem CID 158212504) has the molecular formula C50H53N9O5 and a molecular weight of 860.03 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide;methyl 4-[(N-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino)methyl]benzoate.

Molecular Properties

Compound NameN-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide;methyl 4-[(N-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino)methyl]benzoate
PubChem CID158212504
Molecular FormulaC50H53N9O5
Molecular Weight860.03 g/mol
Exact Mass859.42
IUPAC NameN-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide;methyl 4-[(N-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino)methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2)cc1.NCC(=O)c1ccc(CN(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2)cc1
InChIInChI=1S/C25H27N5O2.C25H26N4O3/c26-18-23(31)21-11-9-20(10-12-21)19-30(22-6-2-1-3-7-22)25(32)29-16-14-28(15-17-29)24-8-4-5-13-27-24;1-32-24(30)21-12-10-20(11-13-21)19-29(22-7-3-2-4-8-22)25(31)28-17-15-27(16-18-28)23-9-5-6-14-26-23/h1-13H,14-19,26H2;2-14H,15-19H2,1H3
InChIKeyGCGBOBAAOXNTQI-UHFFFAOYSA-N
XLogP6.99
TPSA148.75 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500860.03
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate
CID 160602978
methyl 4-[(N-(4-ethylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 134584602
tert-butyl 7-[[4-(2-aminoacetyl)phenyl]methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-[(4-methoxycarbonylphenyl)methyl-phenylcarbamoyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 162264719
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-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate
CID 134584224
methyl 4-[(4-methyl-N-(4-pyridin-4-ylpiperazine-1-carbonyl)anilino)methyl]benzoate
CID 118968713
N-benzyl-N-phenyl-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 108990448
methyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate
CID 159214517
methyl 4-[2-[[N-methyl-C-(4-pyridin-2-ylpiperazin-1-yl)carbonimidoyl]amino]ethyl]benzoate
CID 111220439
methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate
CID 140894306
N-methyl-4-[[methyl-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]amino]methyl]benzamide
CID 9125636
N-[[4-(2-aminoacetyl)-2-fluorophenyl]methyl]-4-(oxetan-3-yl)-N-phenylpiperazine-1-carboxamide;methyl 3-fluoro-4-[(N-[4-(oxetan-3-yl)piperazine-1-carbonyl]anilino)methyl]benzoate
CID 162265897

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide;methyl 4-[(N-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino)methyl]benzoate?
The IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide;methyl 4-[(N-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino)methyl]benzoate (CID 158212504) is N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide;methyl 4-[(N-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino)methyl]benzoate.
What is the SMILES notation for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide;methyl 4-[(N-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino)methyl]benzoate?
The canonical SMILES for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide;methyl 4-[(N-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino)methyl]benzoate is COC(=O)c1ccc(CN(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2)cc1.NCC(=O)c1ccc(CN(C(=O)N2CCN(c3ccccn3)CC2)c2ccccc2)cc1.
What is the InChIKey of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide;methyl 4-[(N-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino)methyl]benzoate?
The InChIKey is GCGBOBAAOXNTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2.C25H26N4O3/c26-18-23(31)21-11-9-20(10-12-21)19-30(22-6-2-1-3-7-22)25(32)29-16-14-28(15-17-29)24-8-4-5-13-27-24;1-32-24(30)21-12-10-20(11-13-21)19-29(22-7-3-2-4-8-22)25(31)28-17-15-27(16-18-28)23-9-5-6-14-26-23/h1-13H,14-19,26H2;2-14H,15-19H2,1H3.
What are the key properties of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide;methyl 4-[(N-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino)methyl]benzoate?
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide;methyl 4-[(N-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino)methyl]benzoate has a molecular weight of 860.03 g/mol, XLogP of 6.99, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-4-pyridin-2-ylpiperazine-1-carboxamide;methyl 4-[(N-(4-pyridin-2-ylpiperazine-1-carbonyl)anilino)methyl]benzoate is sourced from PubChem (CID 158212504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).