1-[4-(cyclopent-3-ene-1-carbonyl)-1,4-diazepan-1-yl]-4-phenylbutan-1-one

C21H28N2O2 — CID 137336213

IUPAC1-[4-(cyclopent-3-ene-1-carbonyl)-1,4-diazepan-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CCCN(C(=O)C2CC=CC2)CC1
InChIInChI=1S/C21H28N2O2/c24-20(13-6-10-18-8-2-1-3-9-18)22-14-7-15-23(17-16-22)21(25)19-11-4-5-12-19/h1-5,8-9,19H,6-7,10-17H2
InChIKeyWKWWQEZXOUCYFY-UHFFFAOYSA-N
MW340.47 g/mol
LogP3.04
Rot. Bonds5

About 1-[4-(cyclopent-3-ene-1-carbonyl)-1,4-diazepan-1-yl]-4-phenylbutan-1-one

1-[4-(cyclopent-3-ene-1-carbonyl)-1,4-diazepan-1-yl]-4-phenylbutan-1-one (PubChem CID 137336213) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is 1-[4-(cyclopent-3-ene-1-carbonyl)-1,4-diazepan-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[4-(cyclopent-3-ene-1-carbonyl)-1,4-diazepan-1-yl]-4-phenylbutan-1-one
PubChem CID137336213
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name1-[4-(cyclopent-3-ene-1-carbonyl)-1,4-diazepan-1-yl]-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CCCN(C(=O)C2CC=CC2)CC1
InChIInChI=1S/C21H28N2O2/c24-20(13-6-10-18-8-2-1-3-9-18)22-14-7-15-23(17-16-22)21(25)19-11-4-5-12-19/h1-5,8-9,19H,6-7,10-17H2
InChIKeyWKWWQEZXOUCYFY-UHFFFAOYSA-N
XLogP3.04
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309
4-phenyl-1-[4-(piperidine-3-carbonyl)piperazin-1-yl]butan-1-one;hydrochloride
CID 119312368
4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]butan-1-one
CID 3081017
4-phenyl-1-[2-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 15080758
1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516
4-phenyl-1-[(2S)-2-(pyrrolidine-1-carbonyl)piperazin-1-yl]butan-1-one
CID 95717871
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
1-[4-(morpholine-4-carbonyl)piperidin-1-yl]-5-phenylpentan-1-one
CID 110425931
1-[4-(4-hydroxypyrrolidine-2-carbonyl)piperazin-1-yl]-4-phenylbutan-1-one
CID 119764298
4-phenyl-1-[4-(1,3-thiazolidine-4-carbonyl)piperazin-1-yl]butan-1-one
CID 119312341
4-(2-phenylethoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 87010718
4-phenylmethoxy-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]butan-1-one
CID 49374332

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopent-3-ene-1-carbonyl)-1,4-diazepan-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[4-(cyclopent-3-ene-1-carbonyl)-1,4-diazepan-1-yl]-4-phenylbutan-1-one (CID 137336213) is 1-[4-(cyclopent-3-ene-1-carbonyl)-1,4-diazepan-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[4-(cyclopent-3-ene-1-carbonyl)-1,4-diazepan-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[4-(cyclopent-3-ene-1-carbonyl)-1,4-diazepan-1-yl]-4-phenylbutan-1-one is O=C(CCCc1ccccc1)N1CCCN(C(=O)C2CC=CC2)CC1.
What is the InChIKey of 1-[4-(cyclopent-3-ene-1-carbonyl)-1,4-diazepan-1-yl]-4-phenylbutan-1-one?
The InChIKey is WKWWQEZXOUCYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O2/c24-20(13-6-10-18-8-2-1-3-9-18)22-14-7-15-23(17-16-22)21(25)19-11-4-5-12-19/h1-5,8-9,19H,6-7,10-17H2.
What are the key properties of 1-[4-(cyclopent-3-ene-1-carbonyl)-1,4-diazepan-1-yl]-4-phenylbutan-1-one?
1-[4-(cyclopent-3-ene-1-carbonyl)-1,4-diazepan-1-yl]-4-phenylbutan-1-one has a molecular weight of 340.47 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopent-3-ene-1-carbonyl)-1,4-diazepan-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 137336213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).