3-(4-acetylcyclohexyl)imino-2-(aminomethylidene)-N-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-N-[(2-isocyanophenyl)methyl]butanamide

C28H29Cl2N5O3 — CID 158528811

IUPAC3-(4-acetylcyclohexyl)imino-2-(aminomethylidene)-N-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-N-[(2-isocyanophenyl)methyl]butanamide
SMILES[C-]#[N+]c1ccccc1CN(CC(=O)c1c(Cl)cncc1Cl)C(=O)C(=CN)/C(C)=N/C1CCC(C(C)=O)CC1
InChIInChI=1S/C28H29Cl2N5O3/c1-17(34-21-10-8-19(9-11-21)18(2)36)22(12-31)28(38)35(15-20-6-4-5-7-25(20)32-3)16-26(37)27-23(29)13-33-14-24(27)30/h4-7,12-14,19,21H,8-11,15-16,31H2,1-2H3/b22-12?,34-17+
InChIKeyPGVFAJZBGUTWLG-NQPMOWFZSA-N
MW554.48 g/mol
LogP5.60
Rot. Bonds9

About 3-(4-acetylcyclohexyl)imino-2-(aminomethylidene)-N-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-N-[(2-isocyanophenyl)methyl]butanamide

3-(4-acetylcyclohexyl)imino-2-(aminomethylidene)-N-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-N-[(2-isocyanophenyl)methyl]butanamide (PubChem CID 158528811) has the molecular formula C28H29Cl2N5O3 and a molecular weight of 554.48 g/mol. Its IUPAC name is 3-(4-acetylcyclohexyl)imino-2-(aminomethylidene)-N-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-N-[(2-isocyanophenyl)methyl]butanamide.

Molecular Properties

Compound Name3-(4-acetylcyclohexyl)imino-2-(aminomethylidene)-N-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-N-[(2-isocyanophenyl)methyl]butanamide
PubChem CID158528811
Molecular FormulaC28H29Cl2N5O3
Molecular Weight554.48 g/mol
Exact Mass553.16
IUPAC Name3-(4-acetylcyclohexyl)imino-2-(aminomethylidene)-N-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-N-[(2-isocyanophenyl)methyl]butanamide
SMILES[C-]#[N+]c1ccccc1CN(CC(=O)c1c(Cl)cncc1Cl)C(=O)C(=CN)/C(C)=N/C1CCC(C(C)=O)CC1
InChIInChI=1S/C28H29Cl2N5O3/c1-17(34-21-10-8-19(9-11-21)18(2)36)22(12-31)28(38)35(15-20-6-4-5-7-25(20)32-3)16-26(37)27-23(29)13-33-14-24(27)30/h4-7,12-14,19,21H,8-11,15-16,31H2,1-2H3/b22-12?,34-17+
InChIKeyPGVFAJZBGUTWLG-NQPMOWFZSA-N
XLogP5.60
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.48
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(4-acetylcyclohexyl)imino-2-(aminomethylidene)-N-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-N-[(2-isocyanophenyl)methyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-amino-3-[[2-(2-chloro-4,6-dimethylphenyl)-2-oxoethyl]-[(3,5-difluorophenyl)methyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]cyclohexane-1-carboxylic acid
CID 162569876
2-[acetyl-[(2-chlorophenyl)methyl]amino]-N-cyclopentylacetamide
CID 113162520
2-(aminomethylidene)-N-[(2R)-2-(2,6-dichlorophenyl)-2-fluoroethyl]-N-[(3,5-difluorophenyl)methyl]-4,4,4-trifluoro-3-(4-methylcyclohexyl)iminobutanamide
CID 162596269
1-cyclopropyl-2-(2-methylphenyl)ethanone
CID 39236490
4-N-[(2-chlorophenyl)methyl]-1-N,1-N,4-N-triethylpiperidine-1,4-dicarboxamide
CID 55683370
1-(4-acetyl-4-methylcyclohexyl)-N-[2-(2,6-dichlorophenyl)-2-oxoethyl]-5-methyl-N-[(1-methylcyclobutyl)methyl]pyrazole-4-carboxamide
CID 118392324
2-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(2,6-dimethylphenyl)acetamide
CID 113162602
3-[acetyl-[(2-chlorophenyl)methyl]amino]-N-(2,5-dimethylphenyl)propanamide
CID 113119482
1-(4-acetylcyclohexyl)-N-[2-(2-chloro-6-nitrophenyl)-2-oxoethyl]-N-[(3,5-difluorophenyl)methyl]-5-methylpyrazole-4-carboxamide
CID 118392243
N-[(2-chlorophenyl)methyl]-N-[2-(cyclopropylcarbamoylamino)ethyl]acetamide
CID 113054795
3-[(2-chlorophenyl)methyl-(2-methylprop-2-enyl)amino]propanoic acid
CID 82329777
diethyl 2-(2-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 12641252

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetylcyclohexyl)imino-2-(aminomethylidene)-N-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-N-[(2-isocyanophenyl)methyl]butanamide?
The IUPAC name of 3-(4-acetylcyclohexyl)imino-2-(aminomethylidene)-N-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-N-[(2-isocyanophenyl)methyl]butanamide (CID 158528811) is 3-(4-acetylcyclohexyl)imino-2-(aminomethylidene)-N-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-N-[(2-isocyanophenyl)methyl]butanamide.
What is the SMILES notation for 3-(4-acetylcyclohexyl)imino-2-(aminomethylidene)-N-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-N-[(2-isocyanophenyl)methyl]butanamide?
The canonical SMILES for 3-(4-acetylcyclohexyl)imino-2-(aminomethylidene)-N-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-N-[(2-isocyanophenyl)methyl]butanamide is [C-]#[N+]c1ccccc1CN(CC(=O)c1c(Cl)cncc1Cl)C(=O)C(=CN)/C(C)=N/C1CCC(C(C)=O)CC1.
What is the InChIKey of 3-(4-acetylcyclohexyl)imino-2-(aminomethylidene)-N-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-N-[(2-isocyanophenyl)methyl]butanamide?
The InChIKey is PGVFAJZBGUTWLG-NQPMOWFZSA-N. The full InChI is InChI=1S/C28H29Cl2N5O3/c1-17(34-21-10-8-19(9-11-21)18(2)36)22(12-31)28(38)35(15-20-6-4-5-7-25(20)32-3)16-26(37)27-23(29)13-33-14-24(27)30/h4-7,12-14,19,21H,8-11,15-16,31H2,1-2H3/b22-12?,34-17+.
What are the key properties of 3-(4-acetylcyclohexyl)imino-2-(aminomethylidene)-N-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-N-[(2-isocyanophenyl)methyl]butanamide?
3-(4-acetylcyclohexyl)imino-2-(aminomethylidene)-N-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-N-[(2-isocyanophenyl)methyl]butanamide has a molecular weight of 554.48 g/mol, XLogP of 5.60, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-acetylcyclohexyl)imino-2-(aminomethylidene)-N-[2-(3,5-dichloro-4-pyridinyl)-2-oxoethyl]-N-[(2-isocyanophenyl)methyl]butanamide is sourced from PubChem (CID 158528811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).