1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one

C21H30N2O2 — CID 110797863

IUPAC1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1CCCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C21H30N2O2/c1-17-7-2-3-8-18(17)11-12-20(24)22-13-6-14-23(16-15-22)21(25)19-9-4-5-10-19/h2-3,7-8,19H,4-6,9-16H2,1H3
InChIKeySYZFIJYDWBOWAZ-UHFFFAOYSA-N
MW342.48 g/mol
LogP3.18
Rot. Bonds4

About 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one

1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one (PubChem CID 110797863) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one
PubChem CID110797863
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1CCCN(C(=O)C2CCCC2)CC1
InChIInChI=1S/C21H30N2O2/c1-17-7-2-3-8-18(17)11-12-20(24)22-13-6-14-23(16-15-22)21(25)19-9-4-5-10-19/h2-3,7-8,19H,4-6,9-16H2,1H3
InChIKeySYZFIJYDWBOWAZ-UHFFFAOYSA-N
XLogP3.18
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-cyclopentyl-4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxamide
CID 110810952
methyl 4-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797661
3-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108921809
1-[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]-3-(3-methylphenyl)propan-1-one
CID 110797482
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-2-(2-fluorophenyl)ethanone
CID 110797870
cyclopentyl-[4-[(2-methylphenyl)methylsulfonyl]piperazin-1-yl]methanone
CID 110364805
4-(cyclohexanecarbonyl)-N-[(2-methylphenyl)methyl]piperazine-1-carboxamide
CID 84528878
ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 110756038
1-[2-(chloromethyl)azepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 116639223
2-fluoro-2-[1-[3-(2-methylphenyl)propanoyl]piperidin-4-yl]acetic acid
CID 166317343
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 79411304
1-cyclohexyl-3-(2-methylphenyl)propan-1-one
CID 24725660

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one?
The IUPAC name of 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one (CID 110797863) is 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one?
The canonical SMILES for 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one is Cc1ccccc1CCC(=O)N1CCCN(C(=O)C2CCCC2)CC1.
What is the InChIKey of 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one?
The InChIKey is SYZFIJYDWBOWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-17-7-2-3-8-18(17)11-12-20(24)22-13-6-14-23(16-15-22)21(25)19-9-4-5-10-19/h2-3,7-8,19H,4-6,9-16H2,1H3.
What are the key properties of 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one?
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one has a molecular weight of 342.48 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 110797863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).