N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide

C23H31FN3O+ — CID 7176671

IUPACN-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCC[NH+](Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H30FN3O/c1-23(2,3)19-7-11-21(12-8-19)25-22(28)27-14-4-13-26(15-16-27)17-18-5-9-20(24)10-6-18/h5-12H,4,13-17H2,1-3H3,(H,25,28)/p+1
InChIKeyLNHFNUMBVNEEHU-UHFFFAOYSA-O
MW384.52 g/mol
LogP3.45
Rot. Bonds3

About N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide

N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide (PubChem CID 7176671) has the molecular formula C23H31FN3O+ and a molecular weight of 384.52 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide
PubChem CID7176671
Molecular FormulaC23H31FN3O+
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC NameN-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CCC[NH+](Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C23H30FN3O/c1-23(2,3)19-7-11-21(12-8-19)25-22(28)27-14-4-13-26(15-16-27)17-18-5-9-20(24)10-6-18/h5-12H,4,13-17H2,1-3H3,(H,25,28)/p+1
InChIKeyLNHFNUMBVNEEHU-UHFFFAOYSA-O
XLogP3.45
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 113107573
4-(1,3-benzodioxol-5-ylmethyl)-N-(4-fluorophenyl)piperazin-4-ium-1-carboxamide
CID 6964019
N-(4-acetylphenyl)-4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-carbothioamide
CID 7470287
4-[(4-methylphenyl)methyl]-N-(4-nitrophenyl)piperazin-4-ium-1-carboxamide
CID 7469985
N-(4-tert-butylphenyl)-4-(2,6-difluorophenyl)piperazine-1-carboxamide
CID 113112711
N-(4-tert-butylphenyl)-4-(3,3-dimethylbutanoyl)-1,4-diazepane-1-carboxamide
CID 59143461
N-(4-tert-butylphenyl)-4-ethylpiperazine-1-carboxamide
CID 108884847
(2-fluorophenyl)-[4-[(4-fluorophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744214
2-(4-acetylpiperazin-1-ium-1-yl)-N-(4-tert-butylphenyl)acetamide
CID 8904245
N-(4-tert-butylphenyl)-4-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide
CID 44530075
4-benzyl-N-(3,4-dichlorophenyl)piperazin-4-ium-1-carboxamide
CID 7359826
methyl 4-[(4-tert-butylphenyl)carbamoyl]piperazine-1-carboxylate
CID 108884940

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide (CID 7176671) is N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide is CC(C)(C)c1ccc(NC(=O)N2CCC[NH+](Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide?
The InChIKey is LNHFNUMBVNEEHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H30FN3O/c1-23(2,3)19-7-11-21(12-8-19)25-22(28)27-14-4-13-26(15-16-27)17-18-5-9-20(24)10-6-18/h5-12H,4,13-17H2,1-3H3,(H,25,28)/p+1.
What are the key properties of N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide?
N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide has a molecular weight of 384.52 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-[(4-fluorophenyl)methyl]-1,4-diazepan-4-ium-1-carboxamide is sourced from PubChem (CID 7176671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).