3-(4-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one

C20H25N3O2 — CID 110809590

IUPAC3-(4-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCCN(C(=O)c3ccc[nH]3)CC2)cc1
InChIInChI=1S/C20H25N3O2/c1-16-5-7-17(8-6-16)9-10-19(24)22-12-3-13-23(15-14-22)20(25)18-4-2-11-21-18/h2,4-8,11,21H,3,9-10,12-15H2,1H3
InChIKeyIGQMNMNKGPAQEI-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.63
Rot. Bonds4

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

3-(4-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 110809590) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID110809590
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name3-(4-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCCN(C(=O)c3ccc[nH]3)CC2)cc1
InChIInChI=1S/C20H25N3O2/c1-16-5-7-17(8-6-16)9-10-19(24)22-12-3-13-23(15-14-22)20(25)18-4-2-11-21-18/h2,4-8,11,21H,3,9-10,12-15H2,1H3
InChIKeyIGQMNMNKGPAQEI-UHFFFAOYSA-N
XLogP2.63
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108547863
1-[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108547860
3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544301
(4-propylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816607
1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 39571083
1-(4-benzoylpiperazin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 18121411
3-(4-methylphenyl)-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547483
3-(4-methylphenyl)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547207
1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 108546073
3-(4-methylphenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798846
N-tert-butyl-4-[3-(4-methylphenyl)propanoyl]-1,4-diazepane-1-carboxamide
CID 110811775

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(4-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one (CID 110809590) is 3-(4-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one is Cc1ccc(CCC(=O)N2CCCN(C(=O)c3ccc[nH]3)CC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is IGQMNMNKGPAQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-16-5-7-17(8-6-16)9-10-19(24)22-12-3-13-23(15-14-22)20(25)18-4-2-11-21-18/h2,4-8,11,21H,3,9-10,12-15H2,1H3.
What are the key properties of 3-(4-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one?
3-(4-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 339.44 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 110809590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).