1-methyl-4-phenylazepane-4-carboxamide;hydrate

C14H22N2O2 — CID 158339828

IUPAC1-methyl-4-phenylazepane-4-carboxamide;hydrate
SMILESCN1CCCC(C(N)=O)(c2ccccc2)CC1.O
InChIInChI=1S/C14H20N2O.H2O/c1-16-10-5-8-14(9-11-16,13(15)17)12-6-3-2-4-7-12;/h2-4,6-7H,5,8-11H2,1H3,(H2,15,17);1H2
InChIKeyGRAHJZVTGPKNCO-UHFFFAOYSA-N
MW250.34 g/mol
LogP0.70
Rot. Bonds2

About 1-methyl-4-phenylazepane-4-carboxamide;hydrate

1-methyl-4-phenylazepane-4-carboxamide;hydrate (PubChem CID 158339828) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-methyl-4-phenylazepane-4-carboxamide;hydrate.

Molecular Properties

Compound Name1-methyl-4-phenylazepane-4-carboxamide;hydrate
PubChem CID158339828
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name1-methyl-4-phenylazepane-4-carboxamide;hydrate
SMILESCN1CCCC(C(N)=O)(c2ccccc2)CC1.O
InChIInChI=1S/C14H20N2O.H2O/c1-16-10-5-8-14(9-11-16,13(15)17)12-6-3-2-4-7-12;/h2-4,6-7H,5,8-11H2,1H3,(H2,15,17);1H2
InChIKeyGRAHJZVTGPKNCO-UHFFFAOYSA-N
XLogP0.70
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-phenylcyclopropane-1-carboxamide;hydrochloride
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4-phenyl-1-pyrimidin-2-ylpiperidine-4-carboxamide
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(1-methyl-4-phenylpiperidin-4-yl)-piperazin-1-ylmethanone
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1-(N'-methylsulfonylcarbamimidoyl)-4-phenylpiperidine-4-carboxamide
CID 68641506
4-(benzylamino)-1-methylazepane-4-carboxamide
CID 65075475
ethyl 1-methyl-3-phenylpyrrolidine-3-carboxylate
CID 154105831
benzyl 4-carbamoyl-4-phenylpiperidine-1-carboxylate
CID 118012720
4-carbamoyl-4-phenylcyclohexane-1-carboxylic acid
CID 115046067
1-methyl-4-(1-methyl-4-phenylpiperidine-4-carbonyl)piperazin-2-one
CID 91836361

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-phenylazepane-4-carboxamide;hydrate?
The IUPAC name of 1-methyl-4-phenylazepane-4-carboxamide;hydrate (CID 158339828) is 1-methyl-4-phenylazepane-4-carboxamide;hydrate.
What is the SMILES notation for 1-methyl-4-phenylazepane-4-carboxamide;hydrate?
The canonical SMILES for 1-methyl-4-phenylazepane-4-carboxamide;hydrate is CN1CCCC(C(N)=O)(c2ccccc2)CC1.O.
What is the InChIKey of 1-methyl-4-phenylazepane-4-carboxamide;hydrate?
The InChIKey is GRAHJZVTGPKNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O.H2O/c1-16-10-5-8-14(9-11-16,13(15)17)12-6-3-2-4-7-12;/h2-4,6-7H,5,8-11H2,1H3,(H2,15,17);1H2.
What are the key properties of 1-methyl-4-phenylazepane-4-carboxamide;hydrate?
1-methyl-4-phenylazepane-4-carboxamide;hydrate has a molecular weight of 250.34 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenylazepane-4-carboxamide;hydrate is sourced from PubChem (CID 158339828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).