2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone

C25H36N4O3 — CID 78896065

IUPAC2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESCc1cccc(C(=O)N2CCCN(CC(=O)N3CCC(C(=O)N4CCCC4)CC3)CC2)c1
InChIInChI=1S/C25H36N4O3/c1-20-6-4-7-22(18-20)25(32)29-13-5-10-26(16-17-29)19-23(30)27-14-8-21(9-15-27)24(31)28-11-2-3-12-28/h4,6-7,18,21H,2-3,5,8-17,19H2,1H3
InChIKeyKLVGVDRGOQXUSM-UHFFFAOYSA-N
MW440.59 g/mol
LogP2.00
Rot. Bonds4

About 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone

2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone (PubChem CID 78896065) has the molecular formula C25H36N4O3 and a molecular weight of 440.59 g/mol. Its IUPAC name is 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
PubChem CID78896065
Molecular FormulaC25H36N4O3
Molecular Weight440.59 g/mol
Exact Mass440.28
IUPAC Name2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
SMILESCc1cccc(C(=O)N2CCCN(CC(=O)N3CCC(C(=O)N4CCCC4)CC3)CC2)c1
InChIInChI=1S/C25H36N4O3/c1-20-6-4-7-22(18-20)25(32)29-13-5-10-26(16-17-29)19-23(30)27-14-8-21(9-15-27)24(31)28-11-2-3-12-28/h4,6-7,18,21H,2-3,5,8-17,19H2,1H3
InChIKeyKLVGVDRGOQXUSM-UHFFFAOYSA-N
XLogP2.00
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone with MolForge

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Related Compounds

N-cyclopropyl-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 37105606
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 37106980
(3-methylphenyl)-[4-(piperidin-1-ylmethyl)piperidin-1-yl]methanone
CID 141155816
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-(3-methylbutan-2-yl)acetamide
CID 134045309
2-[4-(4-fluoro-3-methylbenzoyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 56825777
N-(1-cyclopropylpiperidin-4-yl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 128926637
2-methoxy-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108547620
2-[4-(3-bromobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440312
N-(2-acetamidoethyl)-2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]acetamide
CID 37110740
2-[4-[1-(furan-2-carbonyl)piperidine-4-carbonyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 55440443
1-[4-(azepane-1-carbonyl)piperidin-1-yl]-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 78894079

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone (CID 78896065) is 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone is Cc1cccc(C(=O)N2CCCN(CC(=O)N3CCC(C(=O)N4CCCC4)CC3)CC2)c1.
What is the InChIKey of 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
The InChIKey is KLVGVDRGOQXUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N4O3/c1-20-6-4-7-22(18-20)25(32)29-13-5-10-26(16-17-29)19-23(30)27-14-8-21(9-15-27)24(31)28-11-2-3-12-28/h4,6-7,18,21H,2-3,5,8-17,19H2,1H3.
What are the key properties of 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone?
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone has a molecular weight of 440.59 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 78896065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).