N-propyl-4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carboxamide

C20H26N4O2 — CID 110813322

IUPACN-propyl-4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(C(=O)c2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C20H26N4O2/c1-2-10-21-20(26)24-14-5-13-23(15-16-24)19(25)17-6-8-18(9-7-17)22-11-3-4-12-22/h3-4,6-9,11-12H,2,5,10,13-16H2,1H3,(H,21,26)
InChIKeyZCOOHJBHYVIWCW-UHFFFAOYSA-N
MW354.45 g/mol
LogP2.74
Rot. Bonds4

About N-propyl-4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carboxamide

N-propyl-4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carboxamide (PubChem CID 110813322) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-propyl-4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-propyl-4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carboxamide
PubChem CID110813322
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC NameN-propyl-4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carboxamide
SMILESCCCNC(=O)N1CCCN(C(=O)c2ccc(-n3cccc3)cc2)CC1
InChIInChI=1S/C20H26N4O2/c1-2-10-21-20(26)24-14-5-13-23(15-16-24)19(25)17-6-8-18(9-7-17)22-11-3-4-12-22/h3-4,6-9,11-12H,2,5,10,13-16H2,1H3,(H,21,26)
InChIKeyZCOOHJBHYVIWCW-UHFFFAOYSA-N
XLogP2.74
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

pyrrolidin-1-yl-(4-pyrrol-1-ylphenyl)methanone
CID 3728001
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 110810041
piperidin-1-yl-(4-pyrrol-1-ylphenyl)methanone
CID 1472874
4-(4-acetamidobenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812235
4-(4-ethoxybenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812417
N-propyl-4-pyrrol-1-ylbenzamide
CID 24536436
2-phenyl-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108545585
[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 110347050
N-[3-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 108547121
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 108543796
3-(4-methylphenyl)-1-[4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 108547483
1-(azepan-1-yl)-2-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone
CID 17401505

Frequently Asked Questions

What is the IUPAC name of N-propyl-4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-propyl-4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carboxamide (CID 110813322) is N-propyl-4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-propyl-4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-propyl-4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carboxamide is CCCNC(=O)N1CCCN(C(=O)c2ccc(-n3cccc3)cc2)CC1.
What is the InChIKey of N-propyl-4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carboxamide?
The InChIKey is ZCOOHJBHYVIWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-2-10-21-20(26)24-14-5-13-23(15-16-24)19(25)17-6-8-18(9-7-17)22-11-3-4-12-22/h3-4,6-9,11-12H,2,5,10,13-16H2,1H3,(H,21,26).
What are the key properties of N-propyl-4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carboxamide?
N-propyl-4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carboxamide has a molecular weight of 354.45 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-4-(4-pyrrol-1-ylbenzoyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).