1-[3-(4-benzoyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone

C26H31N3O3 — CID 78861461

IUPAC1-[3-(4-benzoyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCC(C(=O)N2CCCN(C(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C26H31N3O3/c30-24(19-21-9-3-1-4-10-21)29-14-7-13-23(20-29)26(32)28-16-8-15-27(17-18-28)25(31)22-11-5-2-6-12-22/h1-6,9-12,23H,7-8,13-20H2
InChIKeyLJEGYLSFPSRBRL-UHFFFAOYSA-N
MW433.55 g/mol
LogP2.84
Rot. Bonds4

About 1-[3-(4-benzoyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone

1-[3-(4-benzoyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone (PubChem CID 78861461) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 1-[3-(4-benzoyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[3-(4-benzoyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
PubChem CID78861461
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name1-[3-(4-benzoyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCC(C(=O)N2CCCN(C(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C26H31N3O3/c30-24(19-21-9-3-1-4-10-21)29-14-7-13-23(20-29)26(32)28-16-8-15-27(17-18-28)25(31)22-11-5-2-6-12-22/h1-6,9-12,23H,7-8,13-20H2
InChIKeyLJEGYLSFPSRBRL-UHFFFAOYSA-N
XLogP2.84
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[3-(4-benzoyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone with MolForge

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Related Compounds

1-[3-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]piperidin-1-yl]-2-phenylethanone
CID 46546638
1-[3-(1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 119418627
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 110364750
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone
CID 113005998
1-[3-[4-[2-(difluoromethoxy)benzoyl]piperazine-1-carbonyl]piperidin-1-yl]-2-phenylethanone
CID 55608451
(3S,4S)-4-methyl-1-[1-(2-phenylacetyl)piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 120952273
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-phenylethanone
CID 875936
1-[3-[4-(1-aminoethyl)piperidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119520839
2-[4-[1-(2-phenylacetyl)piperidine-3-carbonyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 55606843
1-[3-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-2-phenylethanone;hydrochloride
CID 119487183
1-[3-(4-methylbenzoyl)piperidin-1-yl]-2-phenylethanone
CID 110394612
1-[3-(4-chlorobenzoyl)piperidin-1-yl]-2-phenylethanone
CID 110289396

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-benzoyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone?
The IUPAC name of 1-[3-(4-benzoyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone (CID 78861461) is 1-[3-(4-benzoyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[3-(4-benzoyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[3-(4-benzoyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCCC(C(=O)N2CCCN(C(=O)c3ccccc3)CC2)C1.
What is the InChIKey of 1-[3-(4-benzoyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone?
The InChIKey is LJEGYLSFPSRBRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c30-24(19-21-9-3-1-4-10-21)29-14-7-13-23(20-29)26(32)28-16-8-15-27(17-18-28)25(31)22-11-5-2-6-12-22/h1-6,9-12,23H,7-8,13-20H2.
What are the key properties of 1-[3-(4-benzoyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone?
1-[3-(4-benzoyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone has a molecular weight of 433.55 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-benzoyl-1,4-diazepane-1-carbonyl)piperidin-1-yl]-2-phenylethanone is sourced from PubChem (CID 78861461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).