2-[(1S,2S)-2-aminocyclohexyl]-1-cycloheptyl-3-(3-fluorophenyl)guanidine

C20H31FN4 — CID 134091911

IUPAC2-[(1S,2S)-2-aminocyclohexyl]-1-cycloheptyl-3-(3-fluorophenyl)guanidine
SMILESN[C@H]1CCCC[C@@H]1/N=C(\Nc1cccc(F)c1)NC1CCCCCC1
InChIInChI=1S/C20H31FN4/c21-15-8-7-11-17(14-15)24-20(23-16-9-3-1-2-4-10-16)25-19-13-6-5-12-18(19)22/h7-8,11,14,16,18-19H,1-6,9-10,12-13,22H2,(H2,23,24,25)/t18-,19-/m0/s1
InChIKeyXQGIVOVKGQBORE-OALUTQOASA-N
MW346.49 g/mol
LogP4.18
Rot. Bonds3

About 2-[(1S,2S)-2-aminocyclohexyl]-1-cycloheptyl-3-(3-fluorophenyl)guanidine

2-[(1S,2S)-2-aminocyclohexyl]-1-cycloheptyl-3-(3-fluorophenyl)guanidine (PubChem CID 134091911) has the molecular formula C20H31FN4 and a molecular weight of 346.49 g/mol. Its IUPAC name is 2-[(1S,2S)-2-aminocyclohexyl]-1-cycloheptyl-3-(3-fluorophenyl)guanidine.

Molecular Properties

Compound Name2-[(1S,2S)-2-aminocyclohexyl]-1-cycloheptyl-3-(3-fluorophenyl)guanidine
PubChem CID134091911
Molecular FormulaC20H31FN4
Molecular Weight346.49 g/mol
Exact Mass346.25
IUPAC Name2-[(1S,2S)-2-aminocyclohexyl]-1-cycloheptyl-3-(3-fluorophenyl)guanidine
SMILESN[C@H]1CCCC[C@@H]1/N=C(\Nc1cccc(F)c1)NC1CCCCCC1
InChIInChI=1S/C20H31FN4/c21-15-8-7-11-17(14-15)24-20(23-16-9-3-1-2-4-10-16)25-19-13-6-5-12-18(19)22/h7-8,11,14,16,18-19H,1-6,9-10,12-13,22H2,(H2,23,24,25)/t18-,19-/m0/s1
InChIKeyXQGIVOVKGQBORE-OALUTQOASA-N
XLogP4.18
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-acetylphenyl)-2-[(1S,2S)-2-aminocyclohexyl]-3-cyclopropylguanidine
CID 134091864
1-cyclohexyl-3-(3-fluorophenyl)thiourea
CID 8657557
N'-[(1S,2S)-2-aminocyclohexyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide
CID 134091927
N'-[(1S,2S)-2-aminocyclohexyl]-N-(3-fluorophenyl)-4-pyrrolidin-1-ylpiperidine-1-carboximidamide
CID 134091917
2-(3-amino-2,2-dimethylpropyl)-1-cyclopentyl-3-(3-fluorophenyl)guanidine
CID 134121977
2-[[3-(aminomethyl)cyclohexyl]methyl]-1-cyclopentyl-3-(3-fluorophenyl)guanidine
CID 134091938
2-(2-aminocyclohexyl)-1-(3-chloro-4-fluorophenyl)-3-hydroxyguanidine
CID 142736013
N-cyclohexyl-2-(3-fluoroanilino)propanamide
CID 43083427
2-(3-amino-2-methylcyclohexyl)-1,3-dicyclohexylguanidine
CID 134539127
(2R)-2-N-cyclopentyl-1-N-(3-fluorophenyl)pyrrolidine-1,2-dicarboxamide
CID 1443076
1-(3-aminocyclobutyl)-3-(3-fluorophenyl)urea
CID 61029509
5-(cyclohexylamino)-N-(3-fluorophenyl)pyridine-2-carboxamide
CID 109183205

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-aminocyclohexyl]-1-cycloheptyl-3-(3-fluorophenyl)guanidine?
The IUPAC name of 2-[(1S,2S)-2-aminocyclohexyl]-1-cycloheptyl-3-(3-fluorophenyl)guanidine (CID 134091911) is 2-[(1S,2S)-2-aminocyclohexyl]-1-cycloheptyl-3-(3-fluorophenyl)guanidine.
What is the SMILES notation for 2-[(1S,2S)-2-aminocyclohexyl]-1-cycloheptyl-3-(3-fluorophenyl)guanidine?
The canonical SMILES for 2-[(1S,2S)-2-aminocyclohexyl]-1-cycloheptyl-3-(3-fluorophenyl)guanidine is N[C@H]1CCCC[C@@H]1/N=C(\Nc1cccc(F)c1)NC1CCCCCC1.
What is the InChIKey of 2-[(1S,2S)-2-aminocyclohexyl]-1-cycloheptyl-3-(3-fluorophenyl)guanidine?
The InChIKey is XQGIVOVKGQBORE-OALUTQOASA-N. The full InChI is InChI=1S/C20H31FN4/c21-15-8-7-11-17(14-15)24-20(23-16-9-3-1-2-4-10-16)25-19-13-6-5-12-18(19)22/h7-8,11,14,16,18-19H,1-6,9-10,12-13,22H2,(H2,23,24,25)/t18-,19-/m0/s1.
What are the key properties of 2-[(1S,2S)-2-aminocyclohexyl]-1-cycloheptyl-3-(3-fluorophenyl)guanidine?
2-[(1S,2S)-2-aminocyclohexyl]-1-cycloheptyl-3-(3-fluorophenyl)guanidine has a molecular weight of 346.49 g/mol, XLogP of 4.18, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-aminocyclohexyl]-1-cycloheptyl-3-(3-fluorophenyl)guanidine is sourced from PubChem (CID 134091911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).