N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4-methyl-1,4-diazepane-1-carboxamide

C20H31FN4O — CID 75369272

IUPACN-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4-methyl-1,4-diazepane-1-carboxamide
SMILESCN1CCCN(C(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)CC1
InChIInChI=1S/C20H31FN4O/c1-23-11-6-12-25(14-13-23)20(26)22-16-9-10-19(18(21)15-16)24(2)17-7-4-3-5-8-17/h9-10,15,17H,3-8,11-14H2,1-2H3,(H,22,26)
InChIKeyTXUBZJCXQQOEGX-UHFFFAOYSA-N
MW362.49 g/mol
LogP3.76
Rot. Bonds3

About N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4-methyl-1,4-diazepane-1-carboxamide

N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4-methyl-1,4-diazepane-1-carboxamide (PubChem CID 75369272) has the molecular formula C20H31FN4O and a molecular weight of 362.49 g/mol. Its IUPAC name is N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4-methyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4-methyl-1,4-diazepane-1-carboxamide
PubChem CID75369272
Molecular FormulaC20H31FN4O
Molecular Weight362.49 g/mol
Exact Mass362.25
IUPAC NameN-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4-methyl-1,4-diazepane-1-carboxamide
SMILESCN1CCCN(C(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)CC1
InChIInChI=1S/C20H31FN4O/c1-23-11-6-12-25(14-13-23)20(26)22-16-9-10-19(18(21)15-16)24(2)17-7-4-3-5-8-17/h9-10,15,17H,3-8,11-14H2,1-2H3,(H,22,26)
InChIKeyTXUBZJCXQQOEGX-UHFFFAOYSA-N
XLogP3.76
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55802360
1-N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-hydroxypyrrolidine-1,3-dicarboxamide
CID 86819884
N-(4-ethyl-3-fluorophenyl)-4-methyl-1,4-diazepane-1-carboxamide
CID 75518465
(3R)-N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-(4-ethyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 97258239
N-(3,4-difluorophenyl)-4-methylpiperazine-1-carboxamide
CID 21019691
N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-1-methylsulfonylpiperidine-2-carboxamide
CID 55802327
N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-2-(3-ethyl-4-hydroxypyrrolidin-1-yl)-2-oxoacetamide
CID 146086780
N-[3-fluoro-4-[methyl(propan-2-yl)amino]phenyl]-3-(N-methylanilino)pyrrolidine-1-carboxamide
CID 146081899
N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 90728139
N-(4-cyclohexylphenyl)-4-methylpiperazine-1-carboxamide
CID 166373547
N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 55802204
2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 61193508

Frequently Asked Questions

What is the IUPAC name of N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4-methyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4-methyl-1,4-diazepane-1-carboxamide (CID 75369272) is N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4-methyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4-methyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4-methyl-1,4-diazepane-1-carboxamide is CN1CCCN(C(=O)Nc2ccc(N(C)C3CCCCC3)c(F)c2)CC1.
What is the InChIKey of N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4-methyl-1,4-diazepane-1-carboxamide?
The InChIKey is TXUBZJCXQQOEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN4O/c1-23-11-6-12-25(14-13-23)20(26)22-16-9-10-19(18(21)15-16)24(2)17-7-4-3-5-8-17/h9-10,15,17H,3-8,11-14H2,1-2H3,(H,22,26).
What are the key properties of N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4-methyl-1,4-diazepane-1-carboxamide?
N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4-methyl-1,4-diazepane-1-carboxamide has a molecular weight of 362.49 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4-methyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 75369272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).