N-(4-ethyl-3-fluorophenyl)-4-methyl-1,4-diazepane-1-carboxamide

C15H22FN3O — CID 75518465

IUPACN-(4-ethyl-3-fluorophenyl)-4-methyl-1,4-diazepane-1-carboxamide
SMILESCCc1ccc(NC(=O)N2CCCN(C)CC2)cc1F
InChIInChI=1S/C15H22FN3O/c1-3-12-5-6-13(11-14(12)16)17-15(20)19-8-4-7-18(2)9-10-19/h5-6,11H,3-4,7-10H2,1-2H3,(H,17,20)
InChIKeyKZENNXFOWJFCCB-UHFFFAOYSA-N
MW279.36 g/mol
LogP2.56
Rot. Bonds2

About N-(4-ethyl-3-fluorophenyl)-4-methyl-1,4-diazepane-1-carboxamide

N-(4-ethyl-3-fluorophenyl)-4-methyl-1,4-diazepane-1-carboxamide (PubChem CID 75518465) has the molecular formula C15H22FN3O and a molecular weight of 279.36 g/mol. Its IUPAC name is N-(4-ethyl-3-fluorophenyl)-4-methyl-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(4-ethyl-3-fluorophenyl)-4-methyl-1,4-diazepane-1-carboxamide
PubChem CID75518465
Molecular FormulaC15H22FN3O
Molecular Weight279.36 g/mol
Exact Mass279.17
IUPAC NameN-(4-ethyl-3-fluorophenyl)-4-methyl-1,4-diazepane-1-carboxamide
SMILESCCc1ccc(NC(=O)N2CCCN(C)CC2)cc1F
InChIInChI=1S/C15H22FN3O/c1-3-12-5-6-13(11-14(12)16)17-15(20)19-8-4-7-18(2)9-10-19/h5-6,11H,3-4,7-10H2,1-2H3,(H,17,20)
InChIKeyKZENNXFOWJFCCB-UHFFFAOYSA-N
XLogP2.56
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,4-difluorophenyl)-4-methylpiperazine-1-carboxamide
CID 21019691
1-[(4-ethyl-3-fluorophenyl)carbamoyl]piperidine-4-carboxylic acid
CID 122087514
N-[3-fluoro-4-(methylsulfonylmethyl)phenyl]pyrrolidine-1-carboxamide
CID 71970733
N-[4-[cyclohexyl(methyl)amino]-3-fluorophenyl]-4-methyl-1,4-diazepane-1-carboxamide
CID 75369272
3-(2-amino-2-oxoethyl)-N-(4-ethyl-3-fluorophenyl)piperidine-1-carboxamide
CID 86799909
2-chloro-5-[(4-methyl-1,4-diazepane-1-carbonyl)amino]benzoic acid
CID 61193508
(3S,5S)-N-(4-ethyl-3-fluorophenyl)-3,5-dimethyl-4-oxopiperidine-1-carboxamide
CID 164634113
N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 90728139
N-(3,5-dibromophenyl)-4-methyl-1,4-diazepane-1-carboxamide
CID 68996350
(3R)-N-(4-ethyl-3-fluorophenyl)-3-(1,2,4-triazol-1-yl)piperidine-1-carboxamide
CID 124594461
4-methyl-N-[3-(3,3,3-trifluoropropyl)phenyl]-1,4-diazepane-1-carboxamide
CID 75500148
[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea
CID 175914065

Frequently Asked Questions

What is the IUPAC name of N-(4-ethyl-3-fluorophenyl)-4-methyl-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(4-ethyl-3-fluorophenyl)-4-methyl-1,4-diazepane-1-carboxamide (CID 75518465) is N-(4-ethyl-3-fluorophenyl)-4-methyl-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(4-ethyl-3-fluorophenyl)-4-methyl-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(4-ethyl-3-fluorophenyl)-4-methyl-1,4-diazepane-1-carboxamide is CCc1ccc(NC(=O)N2CCCN(C)CC2)cc1F.
What is the InChIKey of N-(4-ethyl-3-fluorophenyl)-4-methyl-1,4-diazepane-1-carboxamide?
The InChIKey is KZENNXFOWJFCCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O/c1-3-12-5-6-13(11-14(12)16)17-15(20)19-8-4-7-18(2)9-10-19/h5-6,11H,3-4,7-10H2,1-2H3,(H,17,20).
What are the key properties of N-(4-ethyl-3-fluorophenyl)-4-methyl-1,4-diazepane-1-carboxamide?
N-(4-ethyl-3-fluorophenyl)-4-methyl-1,4-diazepane-1-carboxamide has a molecular weight of 279.36 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethyl-3-fluorophenyl)-4-methyl-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 75518465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).