N-[4-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide

C20H24N4O3 — CID 110816461

IUPACN-[4-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCCN(C(=O)Cc3ccc[nH]3)CC2)cc1
InChIInChI=1S/C20H24N4O3/c1-15(25)22-17-7-5-16(6-8-17)20(27)24-11-3-10-23(12-13-24)19(26)14-18-4-2-9-21-18/h2,4-9,21H,3,10-14H2,1H3,(H,22,25)
InChIKeySCSVEJAEFNIYME-UHFFFAOYSA-N
MW368.44 g/mol
LogP1.89
Rot. Bonds4

About N-[4-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide

N-[4-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide (PubChem CID 110816461) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is N-[4-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
PubChem CID110816461
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC NameN-[4-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCCN(C(=O)Cc3ccc[nH]3)CC2)cc1
InChIInChI=1S/C20H24N4O3/c1-15(25)22-17-7-5-16(6-8-17)20(27)24-11-3-10-23(12-13-24)19(26)14-18-4-2-9-21-18/h2,4-9,21H,3,10-14H2,1H3,(H,22,25)
InChIKeySCSVEJAEFNIYME-UHFFFAOYSA-N
XLogP1.89
TPSA85.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-methylbenzoyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110808075
1-[4-[4-(dimethylamino)benzoyl]-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110816426
1-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110816873
2-(1H-pyrrol-2-yl)-1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]ethanone
CID 110815927
1-[4-(4-butoxybenzoyl)piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110815229
1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]butan-1-one
CID 110800161
N-[4-[4-(2-thiophen-2-ylacetyl)piperazine-1-carbonyl]phenyl]acetamide
CID 110802540
methyl 4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carboxylate
CID 110803431
5-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazine-1-carbonyl]-1,3-dihydrobenzimidazol-2-one
CID 110815753
N-[4-[4-(cyclopropanecarbonyl)-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 110806427
1-[4-[3-(dimethylamino)benzoyl]piperazin-1-yl]-2-(1H-pyrrol-2-yl)ethanone
CID 110814766
N-cyclopentyl-4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813914

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The IUPAC name of N-[4-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide (CID 110816461) is N-[4-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide is CC(=O)Nc1ccc(C(=O)N2CCCN(C(=O)Cc3ccc[nH]3)CC2)cc1.
What is the InChIKey of N-[4-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide?
The InChIKey is SCSVEJAEFNIYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-15(25)22-17-7-5-16(6-8-17)20(27)24-11-3-10-23(12-13-24)19(26)14-18-4-2-9-21-18/h2,4-9,21H,3,10-14H2,1H3,(H,22,25).
What are the key properties of N-[4-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide?
N-[4-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide has a molecular weight of 368.44 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(1H-pyrrol-2-yl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide is sourced from PubChem (CID 110816461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).