N-[(1R,2S)-2-[[4-(diethylamino)phenyl]methylamino]cyclohexyl]-4-fluorobenzamide

C24H32FN3O — CID 90644987

IUPACN-[(1R,2S)-2-[[4-(diethylamino)phenyl]methylamino]cyclohexyl]-4-fluorobenzamide
SMILESCCN(CC)c1ccc(CN[C@H]2CCCC[C@H]2NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H32FN3O/c1-3-28(4-2)21-15-9-18(10-16-21)17-26-22-7-5-6-8-23(22)27-24(29)19-11-13-20(25)14-12-19/h9-16,22-23,26H,3-8,17H2,1-2H3,(H,27,29)/t22-,23+/m0/s1
InChIKeyHSSWFAAFUJYLHB-XZOQPEGZSA-N
MW397.54 g/mol
LogP4.50
Rot. Bonds8

About N-[(1R,2S)-2-[[4-(diethylamino)phenyl]methylamino]cyclohexyl]-4-fluorobenzamide

N-[(1R,2S)-2-[[4-(diethylamino)phenyl]methylamino]cyclohexyl]-4-fluorobenzamide (PubChem CID 90644987) has the molecular formula C24H32FN3O and a molecular weight of 397.54 g/mol. Its IUPAC name is N-[(1R,2S)-2-[[4-(diethylamino)phenyl]methylamino]cyclohexyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[[4-(diethylamino)phenyl]methylamino]cyclohexyl]-4-fluorobenzamide
PubChem CID90644987
Molecular FormulaC24H32FN3O
Molecular Weight397.54 g/mol
Exact Mass397.25
IUPAC NameN-[(1R,2S)-2-[[4-(diethylamino)phenyl]methylamino]cyclohexyl]-4-fluorobenzamide
SMILESCCN(CC)c1ccc(CN[C@H]2CCCC[C@H]2NC(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C24H32FN3O/c1-3-28(4-2)21-15-9-18(10-16-21)17-26-22-7-5-6-8-23(22)27-24(29)19-11-13-20(25)14-12-19/h9-16,22-23,26H,3-8,17H2,1-2H3,(H,27,29)/t22-,23+/m0/s1
InChIKeyHSSWFAAFUJYLHB-XZOQPEGZSA-N
XLogP4.50
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

4-(diethylamino)-N-[(1S,2S)-2-hydroxycyclohexyl]benzamide
CID 104957212
4-fluoro-N-[2-[(4-fluorobenzoyl)amino]cyclohexyl]benzamide
CID 2912791
trans-(1R,2R)-1-N,2-N-bis[(4-fluorophenyl)methyl]cyclohexane-1,2-diamine
CID 18660068
4-fluoro-N-[(1R,2S)-2-methylcyclohexyl]benzamide
CID 2098476
N-[2-[(dimethylamino)methyl]cyclohexyl]-4-fluorobenzamide
CID 110279233
tert-butyl N-[2-[(4-fluorophenyl)methylamino]cyclopentyl]carbamate
CID 103917287
N-[[4-(diethylamino)phenyl]methyl]cycloheptanamine
CID 4719916
4-[[(4-fluorophenyl)sulfonylamino]methyl]-N-(2-methylcyclohexyl)benzamide
CID 15997384
4-[[(2,3-dimethylcyclohexyl)amino]methyl]-N,N-diethylaniline
CID 43079092
4-[(cycloheptylamino)methyl]-N-(4-fluorophenyl)-N-methylbenzamide
CID 67697531
4-[ethyl(propyl)amino]-N-(2-methylpiperidin-3-yl)benzamide
CID 120573277
N-[2-(chloromethyl)cyclohexyl]-4-fluorobenzamide
CID 114179591

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[[4-(diethylamino)phenyl]methylamino]cyclohexyl]-4-fluorobenzamide?
The IUPAC name of N-[(1R,2S)-2-[[4-(diethylamino)phenyl]methylamino]cyclohexyl]-4-fluorobenzamide (CID 90644987) is N-[(1R,2S)-2-[[4-(diethylamino)phenyl]methylamino]cyclohexyl]-4-fluorobenzamide.
What is the SMILES notation for N-[(1R,2S)-2-[[4-(diethylamino)phenyl]methylamino]cyclohexyl]-4-fluorobenzamide?
The canonical SMILES for N-[(1R,2S)-2-[[4-(diethylamino)phenyl]methylamino]cyclohexyl]-4-fluorobenzamide is CCN(CC)c1ccc(CN[C@H]2CCCC[C@H]2NC(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(1R,2S)-2-[[4-(diethylamino)phenyl]methylamino]cyclohexyl]-4-fluorobenzamide?
The InChIKey is HSSWFAAFUJYLHB-XZOQPEGZSA-N. The full InChI is InChI=1S/C24H32FN3O/c1-3-28(4-2)21-15-9-18(10-16-21)17-26-22-7-5-6-8-23(22)27-24(29)19-11-13-20(25)14-12-19/h9-16,22-23,26H,3-8,17H2,1-2H3,(H,27,29)/t22-,23+/m0/s1.
What are the key properties of N-[(1R,2S)-2-[[4-(diethylamino)phenyl]methylamino]cyclohexyl]-4-fluorobenzamide?
N-[(1R,2S)-2-[[4-(diethylamino)phenyl]methylamino]cyclohexyl]-4-fluorobenzamide has a molecular weight of 397.54 g/mol, XLogP of 4.50, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[[4-(diethylamino)phenyl]methylamino]cyclohexyl]-4-fluorobenzamide is sourced from PubChem (CID 90644987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).