N-[(1-methylpyrrol-2-yl)methyl]-4-(propan-2-ylamino)butanamide

C13H23N3O — CID 114186109

IUPACN-[(1-methylpyrrol-2-yl)methyl]-4-(propan-2-ylamino)butanamide
SMILESCC(C)NCCCC(=O)NCc1cccn1C
InChIInChI=1S/C13H23N3O/c1-11(2)14-8-4-7-13(17)15-10-12-6-5-9-16(12)3/h5-6,9,11,14H,4,7-8,10H2,1-3H3,(H,15,17)
InChIKeyQJGCLRWPQZGCBL-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.42
Rot. Bonds7

About N-[(1-methylpyrrol-2-yl)methyl]-4-(propan-2-ylamino)butanamide

N-[(1-methylpyrrol-2-yl)methyl]-4-(propan-2-ylamino)butanamide (PubChem CID 114186109) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is N-[(1-methylpyrrol-2-yl)methyl]-4-(propan-2-ylamino)butanamide.

Molecular Properties

Compound NameN-[(1-methylpyrrol-2-yl)methyl]-4-(propan-2-ylamino)butanamide
PubChem CID114186109
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC NameN-[(1-methylpyrrol-2-yl)methyl]-4-(propan-2-ylamino)butanamide
SMILESCC(C)NCCCC(=O)NCc1cccn1C
InChIInChI=1S/C13H23N3O/c1-11(2)14-8-4-7-13(17)15-10-12-6-5-9-16(12)3/h5-6,9,11,14H,4,7-8,10H2,1-3H3,(H,15,17)
InChIKeyQJGCLRWPQZGCBL-UHFFFAOYSA-N
XLogP1.42
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dimethyl[(1H-pyrrol-2-yl)methyl]amine
CID 260796
N-cyclohexyl-1-methylpyrrole-2-carboxamide
CID 24978957
methyl[(1-methyl-1H-pyrrol-2-yl)methyl]amine
CID 1096385
N-methyl-N-(prop-2-yn-1-yl)-1H-pyrrole-2-carboxamide
CID 11008237
N-(pyridin-2-ylmethyl)acetamide
CID 5084090
N-[3-(dimethylamino)propyl]-N-(pyridin-2-ylmethyl)acetamide
CID 1921168
N-(propan-2-yl)-N'-(pyridin-2-ylmethyl)ethanediamide
CID 2053858
1-cyclopentyl-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 3618799
1-Methylpyrrole-2-carboxamide
CID 2379477
(1-methyl-1H-pyrrol-2-yl)methanamine
CID 2776207
(2S)-2-amino-N-[4-(1H-pyrrol-1-yl)phenyl]pentanediamide
CID 24901612
N-butyl-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 3151179

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]-4-(propan-2-ylamino)butanamide?
The IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]-4-(propan-2-ylamino)butanamide (CID 114186109) is N-[(1-methylpyrrol-2-yl)methyl]-4-(propan-2-ylamino)butanamide.
What is the SMILES notation for N-[(1-methylpyrrol-2-yl)methyl]-4-(propan-2-ylamino)butanamide?
The canonical SMILES for N-[(1-methylpyrrol-2-yl)methyl]-4-(propan-2-ylamino)butanamide is CC(C)NCCCC(=O)NCc1cccn1C.
What is the InChIKey of N-[(1-methylpyrrol-2-yl)methyl]-4-(propan-2-ylamino)butanamide?
The InChIKey is QJGCLRWPQZGCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-11(2)14-8-4-7-13(17)15-10-12-6-5-9-16(12)3/h5-6,9,11,14H,4,7-8,10H2,1-3H3,(H,15,17).
What are the key properties of N-[(1-methylpyrrol-2-yl)methyl]-4-(propan-2-ylamino)butanamide?
N-[(1-methylpyrrol-2-yl)methyl]-4-(propan-2-ylamino)butanamide has a molecular weight of 237.35 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methylpyrrol-2-yl)methyl]-4-(propan-2-ylamino)butanamide is sourced from PubChem (CID 114186109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).