(4-propylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone

C20H25N3O2 — CID 110816607

IUPAC(4-propylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCCCc1ccc(C(=O)N2CCCN(C(=O)c3ccc[nH]3)CC2)cc1
InChIInChI=1S/C20H25N3O2/c1-2-5-16-7-9-17(10-8-16)19(24)22-12-4-13-23(15-14-22)20(25)18-6-3-11-21-18/h3,6-11,21H,2,4-5,12-15H2,1H3
InChIKeyQDTAFUSKKKKQQI-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.96
Rot. Bonds4

About (4-propylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone

(4-propylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110816607) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is (4-propylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-propylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110816607
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name(4-propylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCCCc1ccc(C(=O)N2CCCN(C(=O)c3ccc[nH]3)CC2)cc1
InChIInChI=1S/C20H25N3O2/c1-2-5-16-7-9-17(10-8-16)19(24)22-12-4-13-23(15-14-22)20(25)18-6-3-11-21-18/h3,6-11,21H,2,4-5,12-15H2,1H3
InChIKeyQDTAFUSKKKKQQI-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-fluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808135
3-(4-methylphenyl)-1-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]propan-1-one
CID 110809590
1-[4-(4-propylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110816610
(3,4-difluorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816676
(4-ethylpiperazin-1-yl)-(1H-pyrrol-2-yl)methanone
CID 110690985
(4-butylphenyl)-pyrrolidin-1-ylmethanone
CID 60674990
N-cyclopentyl-4-(4-propylbenzoyl)-1,4-diazepane-1-carboxamide
CID 110813431
(4-cyclopropylidenepiperidin-1-yl)-(4-propylphenyl)methanone
CID 121186842
pyridin-3-yl-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808493
(3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808412
[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-(1H-pyrrol-2-yl)methanone
CID 110807785
1-(4-propylbenzoyl)piperidin-3-one
CID 115277047

Frequently Asked Questions

What is the IUPAC name of (4-propylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-propylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110816607) is (4-propylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-propylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-propylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone is CCCc1ccc(C(=O)N2CCCN(C(=O)c3ccc[nH]3)CC2)cc1.
What is the InChIKey of (4-propylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is QDTAFUSKKKKQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-2-5-16-7-9-17(10-8-16)19(24)22-12-4-13-23(15-14-22)20(25)18-6-3-11-21-18/h3,6-11,21H,2,4-5,12-15H2,1H3.
What are the key properties of (4-propylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone?
(4-propylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 339.44 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propylphenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110816607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).