1-(2-aminoacetyl)-N-[(4-chlorophenyl)methyl]-4-[[(4-ethylbenzoyl)amino]oxymethyl]piperidine-4-carboxamide

C25H31ClN4O4 — CID 91147980

IUPAC1-(2-aminoacetyl)-N-[(4-chlorophenyl)methyl]-4-[[(4-ethylbenzoyl)amino]oxymethyl]piperidine-4-carboxamide
SMILESCCc1ccc(C(=O)NOCC2(C(=O)NCc3ccc(Cl)cc3)CCN(C(=O)CN)CC2)cc1
InChIInChI=1S/C25H31ClN4O4/c1-2-18-3-7-20(8-4-18)23(32)29-34-17-25(11-13-30(14-12-25)22(31)15-27)24(33)28-16-19-5-9-21(26)10-6-19/h3-10H,2,11-17,27H2,1H3,(H,28,33)(H,29,32)
InChIKeyLCZMHYGFBQZNSB-UHFFFAOYSA-N
MW487.00 g/mol
LogP2.45
Rot. Bonds9

About 1-(2-aminoacetyl)-N-[(4-chlorophenyl)methyl]-4-[[(4-ethylbenzoyl)amino]oxymethyl]piperidine-4-carboxamide

1-(2-aminoacetyl)-N-[(4-chlorophenyl)methyl]-4-[[(4-ethylbenzoyl)amino]oxymethyl]piperidine-4-carboxamide (PubChem CID 91147980) has the molecular formula C25H31ClN4O4 and a molecular weight of 487.00 g/mol. Its IUPAC name is 1-(2-aminoacetyl)-N-[(4-chlorophenyl)methyl]-4-[[(4-ethylbenzoyl)amino]oxymethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(2-aminoacetyl)-N-[(4-chlorophenyl)methyl]-4-[[(4-ethylbenzoyl)amino]oxymethyl]piperidine-4-carboxamide
PubChem CID91147980
Molecular FormulaC25H31ClN4O4
Molecular Weight487.00 g/mol
Exact Mass486.20
IUPAC Name1-(2-aminoacetyl)-N-[(4-chlorophenyl)methyl]-4-[[(4-ethylbenzoyl)amino]oxymethyl]piperidine-4-carboxamide
SMILESCCc1ccc(C(=O)NOCC2(C(=O)NCc3ccc(Cl)cc3)CCN(C(=O)CN)CC2)cc1
InChIInChI=1S/C25H31ClN4O4/c1-2-18-3-7-20(8-4-18)23(32)29-34-17-25(11-13-30(14-12-25)22(31)15-27)24(33)28-16-19-5-9-21(26)10-6-19/h3-10H,2,11-17,27H2,1H3,(H,28,33)(H,29,32)
InChIKeyLCZMHYGFBQZNSB-UHFFFAOYSA-N
XLogP2.45
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminoacetyl)-4-[[(4-ethylbenzoyl)amino]oxymethyl]-N-[(2-ethylphenyl)methyl]piperidine-4-carboxamide
CID 91555277
1-(2-aminoacetyl)-N-[(4-chloro-2-fluorophenyl)methyl]-4-[(4-ethyl-N-formylanilino)oxymethyl]piperidine-4-carboxamide
CID 87760524
[1-(2-aminoacetyl)-4-[(2-bromophenyl)methylcarbamoyl]piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 59778466
2-[1-(2-aminoacetyl)-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]ethyl N-(4-ethylphenyl)carbamate
CID 59778578
1-(2-aminoacetyl)-4-[(2-carbamoyl-5-ethylphenoxy)methyl]-N-[(2-ethylphenyl)methyl]piperidine-4-carboxamide
CID 25025220
2-amino-1-[4-(4-ethylbenzoyl)piperazin-1-yl]ethanone
CID 119292854
1-(aminomethyl)-N-[(4-chlorophenyl)methyl]cyclobutane-1-carboxamide
CID 113311558
4-[[[1-(aminomethyl)cyclopropanecarbonyl]amino]methyl]-N-methylbenzamide
CID 115453093
N-[2-[(4-chlorobenzoyl)amino]ethyl]-4-ethylbenzamide
CID 134039912
N-[(4-chlorophenyl)methyl]-4-(3,3-difluoropyrrolidine-1-carbonyl)benzamide
CID 68558405
ethyl 1-(benzylcarbamoyl)-4-[(4-chlorophenyl)methyl]piperidine-4-carboxylate
CID 26409521
N-[[4-(aminomethyl)phenyl]methyl]-4-ethylbenzamide
CID 60918762

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoacetyl)-N-[(4-chlorophenyl)methyl]-4-[[(4-ethylbenzoyl)amino]oxymethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(2-aminoacetyl)-N-[(4-chlorophenyl)methyl]-4-[[(4-ethylbenzoyl)amino]oxymethyl]piperidine-4-carboxamide (CID 91147980) is 1-(2-aminoacetyl)-N-[(4-chlorophenyl)methyl]-4-[[(4-ethylbenzoyl)amino]oxymethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(2-aminoacetyl)-N-[(4-chlorophenyl)methyl]-4-[[(4-ethylbenzoyl)amino]oxymethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(2-aminoacetyl)-N-[(4-chlorophenyl)methyl]-4-[[(4-ethylbenzoyl)amino]oxymethyl]piperidine-4-carboxamide is CCc1ccc(C(=O)NOCC2(C(=O)NCc3ccc(Cl)cc3)CCN(C(=O)CN)CC2)cc1.
What is the InChIKey of 1-(2-aminoacetyl)-N-[(4-chlorophenyl)methyl]-4-[[(4-ethylbenzoyl)amino]oxymethyl]piperidine-4-carboxamide?
The InChIKey is LCZMHYGFBQZNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN4O4/c1-2-18-3-7-20(8-4-18)23(32)29-34-17-25(11-13-30(14-12-25)22(31)15-27)24(33)28-16-19-5-9-21(26)10-6-19/h3-10H,2,11-17,27H2,1H3,(H,28,33)(H,29,32).
What are the key properties of 1-(2-aminoacetyl)-N-[(4-chlorophenyl)methyl]-4-[[(4-ethylbenzoyl)amino]oxymethyl]piperidine-4-carboxamide?
1-(2-aminoacetyl)-N-[(4-chlorophenyl)methyl]-4-[[(4-ethylbenzoyl)amino]oxymethyl]piperidine-4-carboxamide has a molecular weight of 487.00 g/mol, XLogP of 2.45, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoacetyl)-N-[(4-chlorophenyl)methyl]-4-[[(4-ethylbenzoyl)amino]oxymethyl]piperidine-4-carboxamide is sourced from PubChem (CID 91147980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).