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

C38H41N5O5 — CID 160602978

IUPACN-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCC2)c2ccccc2)cc1.NCC(=O)c1ccc(CN(C(=O)N2CCC2)c2ccccc2)cc1
InChIInChI=1S/C19H21N3O2.C19H20N2O3/c20-13-18(23)16-9-7-15(8-10-16)14-22(17-5-2-1-3-6-17)19(24)21-11-4-12-21;1-24-18(22)16-10-8-15(9-11-16)14-21(17-6-3-2-4-7-17)19(23)20-12-5-13-20/h1-3,5-10H,4,11-14,20H2;2-4,6-11H,5,12-14H2,1H3
InChIKeyRENDUPUEDATFJF-UHFFFAOYSA-N
MW647.78 g/mol
LogP5.97
Rot. Bonds9

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

N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate (PubChem CID 160602978) has the molecular formula C38H41N5O5 and a molecular weight of 647.78 g/mol. Its IUPAC name is N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate.

Molecular Properties

Compound NameN-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate
PubChem CID160602978
Molecular FormulaC38H41N5O5
Molecular Weight647.78 g/mol
Exact Mass647.31
IUPAC NameN-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C(=O)N2CCC2)c2ccccc2)cc1.NCC(=O)c1ccc(CN(C(=O)N2CCC2)c2ccccc2)cc1
InChIInChI=1S/C19H21N3O2.C19H20N2O3/c20-13-18(23)16-9-7-15(8-10-16)14-22(17-5-2-1-3-6-17)19(24)21-11-4-12-21;1-24-18(22)16-10-8-15(9-11-16)14-21(17-6-3-2-4-7-17)19(23)20-12-5-13-20/h1-3,5-10H,4,11-14,20H2;2-4,6-11H,5,12-14H2,1H3
InChIKeyRENDUPUEDATFJF-UHFFFAOYSA-N
XLogP5.97
TPSA116.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.78
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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
methyl 4-[(N-(4,4-difluoropiperidine-1-carbonyl)anilino)methyl]benzoate
CID 134584224
methyl 4-[(N-(4-acetyl-1,4-diazepane-1-carbonyl)anilino)methyl]benzoate;methyl 4-(anilinomethyl)benzoate
CID 159214517
methyl 4-[[3-phenyl-N-(piperidine-1-carbonyl)anilino]methyl]benzoate
CID 160695024
1-[[4-(2-aminoacetyl)phenyl]methyl]-3-cyclopentyl-1-phenylurea;methyl 4-[[N-(cyclopentylcarbamoyl)anilino]methyl]benzoate
CID 159783381
methyl 4-[(N-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-3-phenylanilino)methyl]benzoate
CID 140894306
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenyl-2-piperidin-1-ylethanesulfonamide;methyl 4-[[N-(2-piperidin-1-ylethylsulfonyl)anilino]methyl]benzoate
CID 162151350
methyl 4-[[N-(piperidine-1-carbonyl)-3-pyridin-3-ylanilino]methyl]benzoate
CID 158775998
methyl 4-[benzyl(phenyl)carbamoyl]benzoate
CID 24819418

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate?
The IUPAC name of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate (CID 160602978) is N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate.
What is the SMILES notation for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate?
The canonical SMILES for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate is COC(=O)c1ccc(CN(C(=O)N2CCC2)c2ccccc2)cc1.NCC(=O)c1ccc(CN(C(=O)N2CCC2)c2ccccc2)cc1.
What is the InChIKey of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate?
The InChIKey is RENDUPUEDATFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2.C19H20N2O3/c20-13-18(23)16-9-7-15(8-10-16)14-22(17-5-2-1-3-6-17)19(24)21-11-4-12-21;1-24-18(22)16-10-8-15(9-11-16)14-21(17-6-3-2-4-7-17)19(23)20-12-5-13-20/h1-3,5-10H,4,11-14,20H2;2-4,6-11H,5,12-14H2,1H3.
What are the key properties of N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate?
N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate has a molecular weight of 647.78 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoacetyl)phenyl]methyl]-N-phenylazetidine-1-carboxamide;methyl 4-[[N-(azetidine-1-carbonyl)anilino]methyl]benzoate is sourced from PubChem (CID 160602978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).