1-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine

C22H35Cl2N5 — CID 134091807

IUPAC1-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCC1CCCCN1CCC/N=C(/Nc1ccc(Cl)cc1Cl)N[C@H]1CCCC[C@@H]1N
InChIInChI=1S/C22H35Cl2N5/c1-16-7-4-5-13-29(16)14-6-12-26-22(28-21-9-3-2-8-19(21)25)27-20-11-10-17(23)15-18(20)24/h10-11,15-16,19,21H,2-9,12-14,25H2,1H3,(H2,26,27,28)/t16?,19-,21-/m0/s1
InChIKeyCEHOELHRBNMWBD-BPWGJPQNSA-N
MW440.46 g/mol
LogP4.89
Rot. Bonds6

About 1-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine

1-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine (PubChem CID 134091807) has the molecular formula C22H35Cl2N5 and a molecular weight of 440.46 g/mol. Its IUPAC name is 1-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine.

Molecular Properties

Compound Name1-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
PubChem CID134091807
Molecular FormulaC22H35Cl2N5
Molecular Weight440.46 g/mol
Exact Mass439.23
IUPAC Name1-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
SMILESCC1CCCCN1CCC/N=C(/Nc1ccc(Cl)cc1Cl)N[C@H]1CCCC[C@@H]1N
InChIInChI=1S/C22H35Cl2N5/c1-16-7-4-5-13-29(16)14-6-12-26-22(28-21-9-3-2-8-19(21)25)27-20-11-10-17(23)15-18(20)24/h10-11,15-16,19,21H,2-9,12-14,25H2,1H3,(H2,26,27,28)/t16?,19-,21-/m0/s1
InChIKeyCEHOELHRBNMWBD-BPWGJPQNSA-N
XLogP4.89
TPSA65.68 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine 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

1-cyclopentyl-3-(3-hydroxyphenyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 134092019
5-chloro-2-[3-(2-methylpiperidin-1-yl)propylamino]benzonitrile
CID 62494322
N-(5-amino-2-methylphenyl)-4-(2-methylpiperidin-1-yl)butanamide
CID 16779127
N-(2-aminocyclohexyl)-2,4-dichlorobenzamide
CID 54905526
N-(4-amino-2-chlorophenyl)-2-(2-methylpyrrolidin-1-yl)acetamide
CID 54882152
2-[4-(2-methylpiperidin-1-yl)butyl]-1-phenylguanidine;hydroiodide
CID 110915715
N-(2-amino-5-chlorophenyl)-3-(2-methylpyrrolidin-1-yl)propanamide
CID 54882013
N-(2-chloro-4-methylphenyl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 2412165
N-(4-chloro-2-fluorophenyl)-2-[(2R)-2-methylpiperidin-1-yl]acetamide
CID 8583329
3-[[N-ethyl-N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111370968
1-(2,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea
CID 4020555
1-(2-cyclopropylethyl)-3-ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111604744

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The IUPAC name of 1-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine (CID 134091807) is 1-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine.
What is the SMILES notation for 1-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The canonical SMILES for 1-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine is CC1CCCCN1CCC/N=C(/Nc1ccc(Cl)cc1Cl)N[C@H]1CCCC[C@@H]1N.
What is the InChIKey of 1-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
The InChIKey is CEHOELHRBNMWBD-BPWGJPQNSA-N. The full InChI is InChI=1S/C22H35Cl2N5/c1-16-7-4-5-13-29(16)14-6-12-26-22(28-21-9-3-2-8-19(21)25)27-20-11-10-17(23)15-18(20)24/h10-11,15-16,19,21H,2-9,12-14,25H2,1H3,(H2,26,27,28)/t16?,19-,21-/m0/s1.
What are the key properties of 1-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine?
1-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine has a molecular weight of 440.46 g/mol, XLogP of 4.89, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S)-2-aminocyclohexyl]-3-(2,4-dichlorophenyl)-2-[3-(2-methylpiperidin-1-yl)propyl]guanidine is sourced from PubChem (CID 134091807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).