3-[[2-(4-chlorophenyl)acetyl]amino]-3-[4-(cyclohexylamino)-3-nitrophenyl]propanamide

C23H27ClN4O4 — CID 16746162

IUPAC3-[[2-(4-chlorophenyl)acetyl]amino]-3-[4-(cyclohexylamino)-3-nitrophenyl]propanamide
SMILESNC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H27ClN4O4/c24-17-9-6-15(7-10-17)12-23(30)27-20(14-22(25)29)16-8-11-19(21(13-16)28(31)32)26-18-4-2-1-3-5-18/h6-11,13,18,20,26H,1-5,12,14H2,(H2,25,29)(H,27,30)
InChIKeyGNEVGARCEMLZIF-UHFFFAOYSA-N
MW458.95 g/mol
LogP4.27
Rot. Bonds9

About 3-[[2-(4-chlorophenyl)acetyl]amino]-3-[4-(cyclohexylamino)-3-nitrophenyl]propanamide

3-[[2-(4-chlorophenyl)acetyl]amino]-3-[4-(cyclohexylamino)-3-nitrophenyl]propanamide (PubChem CID 16746162) has the molecular formula C23H27ClN4O4 and a molecular weight of 458.95 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)acetyl]amino]-3-[4-(cyclohexylamino)-3-nitrophenyl]propanamide.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)acetyl]amino]-3-[4-(cyclohexylamino)-3-nitrophenyl]propanamide
PubChem CID16746162
Molecular FormulaC23H27ClN4O4
Molecular Weight458.95 g/mol
Exact Mass458.17
IUPAC Name3-[[2-(4-chlorophenyl)acetyl]amino]-3-[4-(cyclohexylamino)-3-nitrophenyl]propanamide
SMILESNC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C23H27ClN4O4/c24-17-9-6-15(7-10-17)12-23(30)27-20(14-22(25)29)16-8-11-19(21(13-16)28(31)32)26-18-4-2-1-3-5-18/h6-11,13,18,20,26H,1-5,12,14H2,(H2,25,29)(H,27,30)
InChIKeyGNEVGARCEMLZIF-UHFFFAOYSA-N
XLogP4.27
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-naphthalen-1-ylacetyl)amino]-3-[3-nitro-4-(2-piperidin-1-ylethylamino)phenyl]propanamide
CID 24789208
N-(5-chloro-2-nitrophenyl)cycloheptanamine
CID 22922481
N-cyclopentyl-4-(2-methylpropyl)-2-nitroaniline
CID 123532833
N-(4-chloro-2-nitrophenyl)-4-methylcycloheptan-1-amine
CID 65081347
N-(2,4-dinitrophenyl)cycloheptanamine
CID 9283016
N-cyclohexyl-4-(cyclohexylamino)-3-nitrobenzamide
CID 2959407
N-[(4-chlorophenyl)methyl]-4-(cyclopropylamino)-N-methyl-3-nitrobenzamide
CID 26594047
N-cyclohexyl-4-fluoro-2-nitroaniline
CID 12793832
4-chloro-N-(3-methylcyclohexyl)-2-nitroaniline
CID 43317145
4-(cycloheptylamino)-N-methyl-3-nitrobenzamide
CID 78969732
N-(5-chloro-2-nitrophenyl)-2-(cyclooctylamino)acetamide
CID 9265553
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)acetyl]amino]-3-[4-(cyclohexylamino)-3-nitrophenyl]propanamide?
The IUPAC name of 3-[[2-(4-chlorophenyl)acetyl]amino]-3-[4-(cyclohexylamino)-3-nitrophenyl]propanamide (CID 16746162) is 3-[[2-(4-chlorophenyl)acetyl]amino]-3-[4-(cyclohexylamino)-3-nitrophenyl]propanamide.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)acetyl]amino]-3-[4-(cyclohexylamino)-3-nitrophenyl]propanamide?
The canonical SMILES for 3-[[2-(4-chlorophenyl)acetyl]amino]-3-[4-(cyclohexylamino)-3-nitrophenyl]propanamide is NC(=O)CC(NC(=O)Cc1ccc(Cl)cc1)c1ccc(NC2CCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[[2-(4-chlorophenyl)acetyl]amino]-3-[4-(cyclohexylamino)-3-nitrophenyl]propanamide?
The InChIKey is GNEVGARCEMLZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN4O4/c24-17-9-6-15(7-10-17)12-23(30)27-20(14-22(25)29)16-8-11-19(21(13-16)28(31)32)26-18-4-2-1-3-5-18/h6-11,13,18,20,26H,1-5,12,14H2,(H2,25,29)(H,27,30).
What are the key properties of 3-[[2-(4-chlorophenyl)acetyl]amino]-3-[4-(cyclohexylamino)-3-nitrophenyl]propanamide?
3-[[2-(4-chlorophenyl)acetyl]amino]-3-[4-(cyclohexylamino)-3-nitrophenyl]propanamide has a molecular weight of 458.95 g/mol, XLogP of 4.27, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)acetyl]amino]-3-[4-(cyclohexylamino)-3-nitrophenyl]propanamide is sourced from PubChem (CID 16746162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).