N'-[(1S,2S)-2-aminocyclohexyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide

C19H29FN4 — CID 134091927

IUPACN'-[(1S,2S)-2-aminocyclohexyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide
SMILESCC1CCCCN1/C(=N/[C@H]1CCCC[C@@H]1N)Nc1cccc(F)c1
InChIInChI=1S/C19H29FN4/c1-14-7-4-5-12-24(14)19(22-16-9-6-8-15(20)13-16)23-18-11-3-2-10-17(18)21/h6,8-9,13-14,17-18H,2-5,7,10-12,21H2,1H3,(H,22,23)/t14?,17-,18-/m0/s1
InChIKeyXFWBXWATQNXNJR-UNWPMLMHSA-N
MW332.47 g/mol
LogP3.74
Rot. Bonds2

About N'-[(1S,2S)-2-aminocyclohexyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide

N'-[(1S,2S)-2-aminocyclohexyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide (PubChem CID 134091927) has the molecular formula C19H29FN4 and a molecular weight of 332.47 g/mol. Its IUPAC name is N'-[(1S,2S)-2-aminocyclohexyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide.

Molecular Properties

Compound NameN'-[(1S,2S)-2-aminocyclohexyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide
PubChem CID134091927
Molecular FormulaC19H29FN4
Molecular Weight332.47 g/mol
Exact Mass332.24
IUPAC NameN'-[(1S,2S)-2-aminocyclohexyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide
SMILESCC1CCCCN1/C(=N/[C@H]1CCCC[C@@H]1N)Nc1cccc(F)c1
InChIInChI=1S/C19H29FN4/c1-14-7-4-5-12-24(14)19(22-16-9-6-8-15(20)13-16)23-18-11-3-2-10-17(18)21/h6,8-9,13-14,17-18H,2-5,7,10-12,21H2,1H3,(H,22,23)/t14?,17-,18-/m0/s1
InChIKeyXFWBXWATQNXNJR-UNWPMLMHSA-N
XLogP3.74
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.74
H-Bond Donors ≤ 52
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

N'-[(1S,2S)-2-aminocyclohexyl]-N-(3-fluorophenyl)-4-pyrrolidin-1-ylpiperidine-1-carboximidamide
CID 134091917
2-[(1S,2S)-2-aminocyclohexyl]-1-cycloheptyl-3-(3-fluorophenyl)guanidine
CID 134091911
4-amino-N-(3-fluorophenyl)-2-methylpiperidine-1-carboxamide
CID 115312295
1-[(3-fluorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 54980760
(3S,6S)-1-N-(3-fluorophenyl)-6-methylpiperidine-1,3-dicarboxamide
CID 97221670
(2R)-N-(3-fluorophenyl)-2-[(1R)-1-hydroxypropyl]piperidine-1-carboxamide
CID 95628326
2-[(3-fluorophenyl)carbamoyl]piperidine-1-carboxylic acid
CID 175733290
(2S)-N-(3,5-difluorophenyl)-2-methylpiperidine-1-carbothioamide
CID 7342636
(2R)-N-(3,5-difluorophenyl)-2-methylpiperidine-1-carbothioamide
CID 7342635
(2S)-N-(3-fluorophenyl)-2-(3-methylphenyl)azepane-1-carboxamide
CID 93076892
N-[3-(2-methylpiperidine-1-carbonyl)phenyl]benzamide
CID 2937708
2-[3-[(2-methylpiperidine-1-carbonyl)amino]phenyl]acetic acid
CID 65345932

Frequently Asked Questions

What is the IUPAC name of N'-[(1S,2S)-2-aminocyclohexyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide?
The IUPAC name of N'-[(1S,2S)-2-aminocyclohexyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide (CID 134091927) is N'-[(1S,2S)-2-aminocyclohexyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide.
What is the SMILES notation for N'-[(1S,2S)-2-aminocyclohexyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide?
The canonical SMILES for N'-[(1S,2S)-2-aminocyclohexyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide is CC1CCCCN1/C(=N/[C@H]1CCCC[C@@H]1N)Nc1cccc(F)c1.
What is the InChIKey of N'-[(1S,2S)-2-aminocyclohexyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide?
The InChIKey is XFWBXWATQNXNJR-UNWPMLMHSA-N. The full InChI is InChI=1S/C19H29FN4/c1-14-7-4-5-12-24(14)19(22-16-9-6-8-15(20)13-16)23-18-11-3-2-10-17(18)21/h6,8-9,13-14,17-18H,2-5,7,10-12,21H2,1H3,(H,22,23)/t14?,17-,18-/m0/s1.
What are the key properties of N'-[(1S,2S)-2-aminocyclohexyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide?
N'-[(1S,2S)-2-aminocyclohexyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide has a molecular weight of 332.47 g/mol, XLogP of 3.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(1S,2S)-2-aminocyclohexyl]-N-(3-fluorophenyl)-2-methylpiperidine-1-carboximidamide is sourced from PubChem (CID 134091927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).