4-[(3-amino-3-oxopropyl)-benzylcarbamoyl]cyclohexane-1-carboxylic acid

C18H24N2O4 — CID 120672388

IUPAC4-[(3-amino-3-oxopropyl)-benzylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESNC(=O)CCN(Cc1ccccc1)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C18H24N2O4/c19-16(21)10-11-20(12-13-4-2-1-3-5-13)17(22)14-6-8-15(9-7-14)18(23)24/h1-5,14-15H,6-12H2,(H2,19,21)(H,23,24)
InChIKeyPQKUZLMHCUIGDI-UHFFFAOYSA-N
MW332.40 g/mol
LogP1.78
Rot. Bonds7

About 4-[(3-amino-3-oxopropyl)-benzylcarbamoyl]cyclohexane-1-carboxylic acid

4-[(3-amino-3-oxopropyl)-benzylcarbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 120672388) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is 4-[(3-amino-3-oxopropyl)-benzylcarbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-amino-3-oxopropyl)-benzylcarbamoyl]cyclohexane-1-carboxylic acid
PubChem CID120672388
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name4-[(3-amino-3-oxopropyl)-benzylcarbamoyl]cyclohexane-1-carboxylic acid
SMILESNC(=O)CCN(Cc1ccccc1)C(=O)C1CCC(C(=O)O)CC1
InChIInChI=1S/C18H24N2O4/c19-16(21)10-11-20(12-13-4-2-1-3-5-13)17(22)14-6-8-15(9-7-14)18(23)24/h1-5,14-15H,6-12H2,(H2,19,21)(H,23,24)
InChIKeyPQKUZLMHCUIGDI-UHFFFAOYSA-N
XLogP1.78
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-(3-amino-3-oxopropyl)-N-benzylcyclohexane-1-carboxamide
CID 119696818
(3S)-N-(3-amino-3-oxopropyl)-N-benzylpiperidine-3-carboxamide
CID 81125382
N-(3-amino-3-oxopropyl)-N-benzyl-4-[(2-cyclohexylacetyl)amino]cyclohexane-1-carboxamide
CID 60619843
N-benzyl-N-[2-(dimethylamino)ethyl]cyclopropanecarboxamide
CID 60666282
4-[benzyl(2,2-difluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120673939
(2R)-N-(3-amino-3-oxopropyl)-N-benzylpiperidine-2-carboxamide
CID 104913263
1-N,4-N-bis(3-amino-3-oxopropyl)-1-N,4-N-dibenzylbenzene-1,4-dicarboxamide
CID 28642997
N-(2-aminoethyl)-N-benzylcycloheptanecarboxamide
CID 62585571
N,N'-bis(3-amino-3-oxopropyl)-N,N'-dibenzylhexanediamide
CID 28642999
N,N-dibenzylcyclohexanecarboxamide
CID 1371794
1-N-benzyl-1-N-ethyl-4-N,4-N-dipropylcyclohexane-1,4-dicarboxamide
CID 109148640
N-(3-amino-3-oxopropyl)-N-benzyl-2-chlorobenzamide
CID 28642307

Frequently Asked Questions

What is the IUPAC name of 4-[(3-amino-3-oxopropyl)-benzylcarbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-amino-3-oxopropyl)-benzylcarbamoyl]cyclohexane-1-carboxylic acid (CID 120672388) is 4-[(3-amino-3-oxopropyl)-benzylcarbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-amino-3-oxopropyl)-benzylcarbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-amino-3-oxopropyl)-benzylcarbamoyl]cyclohexane-1-carboxylic acid is NC(=O)CCN(Cc1ccccc1)C(=O)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[(3-amino-3-oxopropyl)-benzylcarbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is PQKUZLMHCUIGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O4/c19-16(21)10-11-20(12-13-4-2-1-3-5-13)17(22)14-6-8-15(9-7-14)18(23)24/h1-5,14-15H,6-12H2,(H2,19,21)(H,23,24).
What are the key properties of 4-[(3-amino-3-oxopropyl)-benzylcarbamoyl]cyclohexane-1-carboxylic acid?
4-[(3-amino-3-oxopropyl)-benzylcarbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-3-oxopropyl)-benzylcarbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 120672388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).