N-ethyl-N-[(1S)-3-[(4-fluorophenyl)methylamino]cyclohex-2-en-1-yl]-1H-benzimidazole-2-carboxamide

C23H25FN4O — CID 155076743

IUPACN-ethyl-N-[(1S)-3-[(4-fluorophenyl)methylamino]cyclohex-2-en-1-yl]-1H-benzimidazole-2-carboxamide
SMILESCCN(C(=O)c1nc2ccccc2[nH]1)[C@@H]1C=C(NCc2ccc(F)cc2)CCC1
InChIInChI=1S/C23H25FN4O/c1-2-28(23(29)22-26-20-8-3-4-9-21(20)27-22)19-7-5-6-18(14-19)25-15-16-10-12-17(24)13-11-16/h3-4,8-14,19,25H,2,5-7,15H2,1H3,(H,26,27)/t19-/m0/s1
InChIKeyBMIILDYVPHAUSD-IBGZPJMESA-N
MW392.48 g/mol
LogP4.39
Rot. Bonds6

About N-ethyl-N-[(1S)-3-[(4-fluorophenyl)methylamino]cyclohex-2-en-1-yl]-1H-benzimidazole-2-carboxamide

N-ethyl-N-[(1S)-3-[(4-fluorophenyl)methylamino]cyclohex-2-en-1-yl]-1H-benzimidazole-2-carboxamide (PubChem CID 155076743) has the molecular formula C23H25FN4O and a molecular weight of 392.48 g/mol. Its IUPAC name is N-ethyl-N-[(1S)-3-[(4-fluorophenyl)methylamino]cyclohex-2-en-1-yl]-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-ethyl-N-[(1S)-3-[(4-fluorophenyl)methylamino]cyclohex-2-en-1-yl]-1H-benzimidazole-2-carboxamide
PubChem CID155076743
Molecular FormulaC23H25FN4O
Molecular Weight392.48 g/mol
Exact Mass392.20
IUPAC NameN-ethyl-N-[(1S)-3-[(4-fluorophenyl)methylamino]cyclohex-2-en-1-yl]-1H-benzimidazole-2-carboxamide
SMILESCCN(C(=O)c1nc2ccccc2[nH]1)[C@@H]1C=C(NCc2ccc(F)cc2)CCC1
InChIInChI=1S/C23H25FN4O/c1-2-28(23(29)22-26-20-8-3-4-9-21(20)27-22)19-7-5-6-18(14-19)25-15-16-10-12-17(24)13-11-16/h3-4,8-14,19,25H,2,5-7,15H2,1H3,(H,26,27)/t19-/m0/s1
InChIKeyBMIILDYVPHAUSD-IBGZPJMESA-N
XLogP4.39
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-3-(1,3-benzoxazol-5-ylmethylamino)cyclohex-2-en-1-yl]-N-ethyl-1H-indole-2-carboxamide
CID 155077123
N-[(1S,3R)-3-aminocyclohexyl]-N-ethyl-1H-benzimidazole-2-carboxamide
CID 135156790
N-ethyl-N-[(1S)-3-[(2-methoxy-4-pyridinyl)methylamino]cyclohex-2-en-1-yl]-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 155076809
N-[(1S)-3-[[4-[2-(3-but-3-ynyldiazirin-3-yl)ethoxy]phenyl]methylamino]cyclohex-2-en-1-yl]-N-ethyl-1H-indole-2-carboxamide
CID 155076962
N-[(1S)-3-[(5-cyclopropyl-1,2-oxazol-3-yl)methylamino]cyclohex-2-en-1-yl]-N-ethyl-1H-pyrrolo[3,2-b]pyridine-2-carboxamide
CID 155076770
N-ethyl-N-[(3R,5S)-5-[[(1R)-5-fluoro-2,3-dihydro-1H-inden-1-yl]amino]oxan-3-yl]-1H-benzimidazole-2-carboxamide
CID 135156814
N-[(1S,3R)-3-(benzylamino)cyclohexyl]-N-ethyl-6-(trifluoromethyl)-1H-benzimidazole-2-carboxamide
CID 135170985
CID 174100463
CID 174100463
N-[(1S)-3-(1-benzofuran-2-ylmethylamino)cyclohex-2-en-1-yl]-5-cyano-N-ethyl-1H-indole-2-carboxamide
CID 155076778
N-ethyl-6-fluoro-N-[(1S)-3-[(3-methyl-1-benzofuran-2-yl)methylamino]-3-sulfanylcyclohexyl]-1H-benzimidazole-2-carboxamide
CID 170110199
2-(1H-benzimidazol-2-yl)-N-[(4-fluorophenyl)methyl]acetamide
CID 2393619
N-ethyl-N-[(3S)-3-[(3-fluorophenyl)methylamino]-3-sulfanylcyclohexyl]-6-methyl-1H-benzimidazole-2-carboxamide
CID 170111487

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[(1S)-3-[(4-fluorophenyl)methylamino]cyclohex-2-en-1-yl]-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-ethyl-N-[(1S)-3-[(4-fluorophenyl)methylamino]cyclohex-2-en-1-yl]-1H-benzimidazole-2-carboxamide (CID 155076743) is N-ethyl-N-[(1S)-3-[(4-fluorophenyl)methylamino]cyclohex-2-en-1-yl]-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-ethyl-N-[(1S)-3-[(4-fluorophenyl)methylamino]cyclohex-2-en-1-yl]-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-ethyl-N-[(1S)-3-[(4-fluorophenyl)methylamino]cyclohex-2-en-1-yl]-1H-benzimidazole-2-carboxamide is CCN(C(=O)c1nc2ccccc2[nH]1)[C@@H]1C=C(NCc2ccc(F)cc2)CCC1.
What is the InChIKey of N-ethyl-N-[(1S)-3-[(4-fluorophenyl)methylamino]cyclohex-2-en-1-yl]-1H-benzimidazole-2-carboxamide?
The InChIKey is BMIILDYVPHAUSD-IBGZPJMESA-N. The full InChI is InChI=1S/C23H25FN4O/c1-2-28(23(29)22-26-20-8-3-4-9-21(20)27-22)19-7-5-6-18(14-19)25-15-16-10-12-17(24)13-11-16/h3-4,8-14,19,25H,2,5-7,15H2,1H3,(H,26,27)/t19-/m0/s1.
What are the key properties of N-ethyl-N-[(1S)-3-[(4-fluorophenyl)methylamino]cyclohex-2-en-1-yl]-1H-benzimidazole-2-carboxamide?
N-ethyl-N-[(1S)-3-[(4-fluorophenyl)methylamino]cyclohex-2-en-1-yl]-1H-benzimidazole-2-carboxamide has a molecular weight of 392.48 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[(1S)-3-[(4-fluorophenyl)methylamino]cyclohex-2-en-1-yl]-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 155076743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).