3-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile

C18H23N3O2 — CID 108921809

IUPAC3-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
SMILESCc1ccccc1CCC(=O)N1CCCN(C(=O)CC#N)CC1
InChIInChI=1S/C18H23N3O2/c1-15-5-2-3-6-16(15)7-8-17(22)20-11-4-12-21(14-13-20)18(23)9-10-19/h2-3,5-6H,4,7-9,11-14H2,1H3
InChIKeyGKKWEJIGTCQDSN-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.90
Rot. Bonds4

About 3-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile

3-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile (PubChem CID 108921809) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
PubChem CID108921809
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name3-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
SMILESCc1ccccc1CCC(=O)N1CCCN(C(=O)CC#N)CC1
InChIInChI=1S/C18H23N3O2/c1-15-5-2-3-6-16(15)7-8-17(22)20-11-4-12-21(14-13-20)18(23)9-10-19/h2-3,5-6H,4,7-9,11-14H2,1H3
InChIKeyGKKWEJIGTCQDSN-UHFFFAOYSA-N
XLogP1.90
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797661
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 110797863
ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 110756038
1-[4-[2-(2-methylphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110796698
3-[4-[2-(2-ethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543385
N-cyclopentyl-4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxamide
CID 110810952
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 79411304
3-oxo-3-[4-(4-phenoxybutanoyl)-1,4-diazepan-1-yl]propanenitrile
CID 108543343
3-[4-[3-(3,4-dimethoxyphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543378
1-[4-[3-(2-aminophenyl)propanoyl]-1,4-diazepan-1-yl]-2-methylpropan-1-one
CID 120609476
2-fluoro-2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetic acid
CID 166317343
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 108934973

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile (CID 108921809) is 3-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile is Cc1ccccc1CCC(=O)N1CCCN(C(=O)CC#N)CC1.
What is the InChIKey of 3-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile?
The InChIKey is GKKWEJIGTCQDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-15-5-2-3-6-16(15)7-8-17(22)20-11-4-12-21(14-13-20)18(23)9-10-19/h2-3,5-6H,4,7-9,11-14H2,1H3.
What are the key properties of 3-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile?
3-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile has a molecular weight of 313.40 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 108921809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).