3-amino-3-(4-chlorophenyl)imino-2-[[4-[(2-methoxy-2-methylpropyl)amino]-2-methylcyclohexyl]iminomethyl]propanamide

C22H34ClN5O2 — CID 123174216

IUPAC3-amino-3-(4-chlorophenyl)imino-2-[[4-[(2-methoxy-2-methylpropyl)amino]-2-methylcyclohexyl]iminomethyl]propanamide
SMILESCOC(C)(C)CNC1CCC(/N=C/C(C(N)=O)/C(N)=N/c2ccc(Cl)cc2)C(C)C1
InChIInChI=1S/C22H34ClN5O2/c1-14-11-17(27-13-22(2,3)30-4)9-10-19(14)26-12-18(21(25)29)20(24)28-16-7-5-15(23)6-8-16/h5-8,12,14,17-19,27H,9-11,13H2,1-4H3,(H2,24,28)(H2,25,29)/b26-12+
InChIKeyWJYMJOFZGBDQSD-RPPGKUMJSA-N
MW436.00 g/mol
LogP3.07
Rot. Bonds9

About 3-amino-3-(4-chlorophenyl)imino-2-[[4-[(2-methoxy-2-methylpropyl)amino]-2-methylcyclohexyl]iminomethyl]propanamide

3-amino-3-(4-chlorophenyl)imino-2-[[4-[(2-methoxy-2-methylpropyl)amino]-2-methylcyclohexyl]iminomethyl]propanamide (PubChem CID 123174216) has the molecular formula C22H34ClN5O2 and a molecular weight of 436.00 g/mol. Its IUPAC name is 3-amino-3-(4-chlorophenyl)imino-2-[[4-[(2-methoxy-2-methylpropyl)amino]-2-methylcyclohexyl]iminomethyl]propanamide.

Molecular Properties

Compound Name3-amino-3-(4-chlorophenyl)imino-2-[[4-[(2-methoxy-2-methylpropyl)amino]-2-methylcyclohexyl]iminomethyl]propanamide
PubChem CID123174216
Molecular FormulaC22H34ClN5O2
Molecular Weight436.00 g/mol
Exact Mass435.24
IUPAC Name3-amino-3-(4-chlorophenyl)imino-2-[[4-[(2-methoxy-2-methylpropyl)amino]-2-methylcyclohexyl]iminomethyl]propanamide
SMILESCOC(C)(C)CNC1CCC(/N=C/C(C(N)=O)/C(N)=N/c2ccc(Cl)cc2)C(C)C1
InChIInChI=1S/C22H34ClN5O2/c1-14-11-17(27-13-22(2,3)30-4)9-10-19(14)26-12-18(21(25)29)20(24)28-16-7-5-15(23)6-8-16/h5-8,12,14,17-19,27H,9-11,13H2,1-4H3,(H2,24,28)(H2,25,29)/b26-12+
InChIKeyWJYMJOFZGBDQSD-RPPGKUMJSA-N
XLogP3.07
TPSA115.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.00
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-amino-3-(4-chlorophenyl)imino-2-[[4-[(2-methoxy-2-methylpropyl)amino]-2-methylcyclohexyl]iminomethyl]propanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-chlorophenyl)imino-2-[[4-[(2-methoxy-2-methylpropyl)amino]-2-methylcyclohexyl]iminomethyl]propanamide?
The IUPAC name of 3-amino-3-(4-chlorophenyl)imino-2-[[4-[(2-methoxy-2-methylpropyl)amino]-2-methylcyclohexyl]iminomethyl]propanamide (CID 123174216) is 3-amino-3-(4-chlorophenyl)imino-2-[[4-[(2-methoxy-2-methylpropyl)amino]-2-methylcyclohexyl]iminomethyl]propanamide.
What is the SMILES notation for 3-amino-3-(4-chlorophenyl)imino-2-[[4-[(2-methoxy-2-methylpropyl)amino]-2-methylcyclohexyl]iminomethyl]propanamide?
The canonical SMILES for 3-amino-3-(4-chlorophenyl)imino-2-[[4-[(2-methoxy-2-methylpropyl)amino]-2-methylcyclohexyl]iminomethyl]propanamide is COC(C)(C)CNC1CCC(/N=C/C(C(N)=O)/C(N)=N/c2ccc(Cl)cc2)C(C)C1.
What is the InChIKey of 3-amino-3-(4-chlorophenyl)imino-2-[[4-[(2-methoxy-2-methylpropyl)amino]-2-methylcyclohexyl]iminomethyl]propanamide?
The InChIKey is WJYMJOFZGBDQSD-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H34ClN5O2/c1-14-11-17(27-13-22(2,3)30-4)9-10-19(14)26-12-18(21(25)29)20(24)28-16-7-5-15(23)6-8-16/h5-8,12,14,17-19,27H,9-11,13H2,1-4H3,(H2,24,28)(H2,25,29)/b26-12+.
What are the key properties of 3-amino-3-(4-chlorophenyl)imino-2-[[4-[(2-methoxy-2-methylpropyl)amino]-2-methylcyclohexyl]iminomethyl]propanamide?
3-amino-3-(4-chlorophenyl)imino-2-[[4-[(2-methoxy-2-methylpropyl)amino]-2-methylcyclohexyl]iminomethyl]propanamide has a molecular weight of 436.00 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-chlorophenyl)imino-2-[[4-[(2-methoxy-2-methylpropyl)amino]-2-methylcyclohexyl]iminomethyl]propanamide is sourced from PubChem (CID 123174216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).