N-(2,2-dimethylpropyl)-4-[2-(1-methylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide

C18H30N4O2 — CID 110813882

IUPACN-(2,2-dimethylpropyl)-4-[2-(1-methylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide
SMILESCn1ccc(CC(=O)N2CCCN(C(=O)NCC(C)(C)C)CC2)c1
InChIInChI=1S/C18H30N4O2/c1-18(2,3)14-19-17(24)22-8-5-7-21(10-11-22)16(23)12-15-6-9-20(4)13-15/h6,9,13H,5,7-8,10-12,14H2,1-4H3,(H,19,24)
InChIKeyUXXMROAUBYMFHM-UHFFFAOYSA-N
MW334.46 g/mol
LogP1.86
Rot. Bonds3

About N-(2,2-dimethylpropyl)-4-[2-(1-methylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide

N-(2,2-dimethylpropyl)-4-[2-(1-methylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide (PubChem CID 110813882) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-4-[2-(1-methylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-4-[2-(1-methylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide
PubChem CID110813882
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC NameN-(2,2-dimethylpropyl)-4-[2-(1-methylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide
SMILESCn1ccc(CC(=O)N2CCCN(C(=O)NCC(C)(C)C)CC2)c1
InChIInChI=1S/C18H30N4O2/c1-18(2,3)14-19-17(24)22-8-5-7-21(10-11-22)16(23)12-15-6-9-20(4)13-15/h6,9,13H,5,7-8,10-12,14H2,1-4H3,(H,19,24)
InChIKeyUXXMROAUBYMFHM-UHFFFAOYSA-N
XLogP1.86
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(4-chlorophenyl)acetyl]-N-(2,2-dimethylpropyl)-1,4-diazepane-1-carboxamide
CID 110811576
N-benzyl-4-[2-(1-methylpyrrol-3-yl)acetyl]piperazine-1-carboxamide
CID 110813034
2,2-dimethyl-1-[4-[2-(1-methylpyrrol-3-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110801545
2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110807199
2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone
CID 110808246
2-(1-methylpyrrol-3-yl)-1-piperazin-1-ylethanone
CID 82283489
1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one
CID 82472618
N-(2,2-dimethylpropyl)pyrrolidine-1-carboxamide
CID 110754954
2-(1-methylpyrrol-3-yl)-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110816466
4-[2-(3,4-dihydro-2H-chromen-6-yl)acetyl]-N-(2,2-dimethylpropyl)piperazine-1-carboxamide
CID 110813111
1-[4-[2-(1-methylpyrrol-3-yl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815895
2-(1-methylpyrrol-3-yl)-1-[4-(oxolane-2-carbonyl)piperazin-1-yl]ethanone
CID 110801246

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-4-[2-(1-methylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(2,2-dimethylpropyl)-4-[2-(1-methylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide (CID 110813882) is N-(2,2-dimethylpropyl)-4-[2-(1-methylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-4-[2-(1-methylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-4-[2-(1-methylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide is Cn1ccc(CC(=O)N2CCCN(C(=O)NCC(C)(C)C)CC2)c1.
What is the InChIKey of N-(2,2-dimethylpropyl)-4-[2-(1-methylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide?
The InChIKey is UXXMROAUBYMFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-18(2,3)14-19-17(24)22-8-5-7-21(10-11-22)16(23)12-15-6-9-20(4)13-15/h6,9,13H,5,7-8,10-12,14H2,1-4H3,(H,19,24).
What are the key properties of N-(2,2-dimethylpropyl)-4-[2-(1-methylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide?
N-(2,2-dimethylpropyl)-4-[2-(1-methylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide has a molecular weight of 334.46 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-4-[2-(1-methylpyrrol-3-yl)acetyl]-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 110813882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).