3-(4-methylphenyl)-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]propan-1-one

C26H29N3O2 — CID 108547483

IUPAC3-(4-methylphenyl)-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)cc1
InChIInChI=1S/C26H29N3O2/c1-21-5-7-22(8-6-21)9-14-25(30)28-17-4-18-29(20-19-28)26(31)23-10-12-24(13-11-23)27-15-2-3-16-27/h2-3,5-8,10-13,15-16H,4,9,14,17-20H2,1H3
InChIKeyVFXVUDATCGXOHM-UHFFFAOYSA-N
MW415.54 g/mol
LogP4.09
Rot. Bonds5

About 3-(4-methylphenyl)-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]propan-1-one

3-(4-methylphenyl)-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 108547483) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 3-(4-methylphenyl)-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID108547483
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name3-(4-methylphenyl)-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCc1ccc(CCC(=O)N2CCCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)cc1
InChIInChI=1S/C26H29N3O2/c1-21-5-7-22(8-6-21)9-14-25(30)28-17-4-18-29(20-19-28)26(31)23-10-12-24(13-11-23)27-15-2-3-16-27/h2-3,5-8,10-13,15-16H,4,9,14,17-20H2,1H3
InChIKeyVFXVUDATCGXOHM-UHFFFAOYSA-N
XLogP4.09
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-methylbenzoyl)piperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 39571083
3-(4-methylphenyl)-1-[4-(4-phenylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108544301
1-(4-benzoylpiperazin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 18121411
1-(4-methylphenyl)-4-[4-[3-(4-methylphenyl)propanoyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 108546073
2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545585
3-(4-methylphenyl)-1-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110798846
3-(4-methylphenyl)-1-[4-[3-(4-methylphenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536889
1-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108543805
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108547863
3-(4-methylphenyl)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547207
pyrrolidin-1-yl-(4-pyrrol-1-ylphenyl)methanone
CID 3728001
3-(4-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110809590

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 3-(4-methylphenyl)-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]propan-1-one (CID 108547483) is 3-(4-methylphenyl)-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methylphenyl)-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methylphenyl)-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]propan-1-one is Cc1ccc(CCC(=O)N2CCCN(C(=O)c3ccc(-n4cccc4)cc3)CC2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is VFXVUDATCGXOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-21-5-7-22(8-6-21)9-14-25(30)28-17-4-18-29(20-19-28)26(31)23-10-12-24(13-11-23)27-15-2-3-16-27/h2-3,5-8,10-13,15-16H,4,9,14,17-20H2,1H3.
What are the key properties of 3-(4-methylphenyl)-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]propan-1-one?
3-(4-methylphenyl)-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 415.54 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 108547483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).