N-[(1-methylpyrrol-3-yl)methyl]-4-(propan-2-ylamino)butanamide

C13H23N3O — CID 114182663

IUPACN-[(1-methylpyrrol-3-yl)methyl]-4-(propan-2-ylamino)butanamide
SMILESCC(C)NCCCC(=O)NCc1ccn(C)c1
InChIInChI=1S/C13H23N3O/c1-11(2)14-7-4-5-13(17)15-9-12-6-8-16(3)10-12/h6,8,10-11,14H,4-5,7,9H2,1-3H3,(H,15,17)
InChIKeySTZUJXXWRMYPTD-UHFFFAOYSA-N
MW237.35 g/mol
LogP1.42
Rot. Bonds7

About N-[(1-methylpyrrol-3-yl)methyl]-4-(propan-2-ylamino)butanamide

N-[(1-methylpyrrol-3-yl)methyl]-4-(propan-2-ylamino)butanamide (PubChem CID 114182663) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is N-[(1-methylpyrrol-3-yl)methyl]-4-(propan-2-ylamino)butanamide.

Molecular Properties

Compound NameN-[(1-methylpyrrol-3-yl)methyl]-4-(propan-2-ylamino)butanamide
PubChem CID114182663
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC NameN-[(1-methylpyrrol-3-yl)methyl]-4-(propan-2-ylamino)butanamide
SMILESCC(C)NCCCC(=O)NCc1ccn(C)c1
InChIInChI=1S/C13H23N3O/c1-11(2)14-7-4-5-13(17)15-9-12-6-8-16(3)10-12/h6,8,10-11,14H,4-5,7,9H2,1-3H3,(H,15,17)
InChIKeySTZUJXXWRMYPTD-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

N-[(1-methylpyrrol-3-yl)methyl]pentanamide
CID 110782459
5-amino-N-[(1-methylpyrrol-3-yl)methyl]hexanamide
CID 106390854
4-amino-N-[(1-methylpyrrol-3-yl)methyl]pentanamide
CID 106813362
N-[(4-methylphenyl)methyl]-4-(propan-2-ylamino)butanamide
CID 60850941
N-[(1-methylpyrrol-2-yl)methyl]-4-(propan-2-ylamino)butanamide
CID 114186109
N-[(6-methyl-3-pyridinyl)methyl]-4-(propan-2-ylamino)butanamide
CID 62997361
N-(naphthalen-1-ylmethyl)-4-(propan-2-ylamino)butanamide
CID 62369293
3,3-dimethyl-N-[(1-methylpyrrol-3-yl)methyl]butanamide
CID 110782535
3-[(1-methylpyrrol-3-yl)methylamino]-N-propylpropanamide
CID 66397923
2-[(1-methylpyrrol-3-yl)methylamino]-N-propylpropanamide
CID 66397673
N-[(1-methylpyrrol-3-yl)methyl]prop-2-enamide
CID 106390668
2-(4-fluorophenyl)-N-[(1-methylpyrrol-3-yl)methyl]acetamide
CID 110782492

Frequently Asked Questions

What is the IUPAC name of N-[(1-methylpyrrol-3-yl)methyl]-4-(propan-2-ylamino)butanamide?
The IUPAC name of N-[(1-methylpyrrol-3-yl)methyl]-4-(propan-2-ylamino)butanamide (CID 114182663) is N-[(1-methylpyrrol-3-yl)methyl]-4-(propan-2-ylamino)butanamide.
What is the SMILES notation for N-[(1-methylpyrrol-3-yl)methyl]-4-(propan-2-ylamino)butanamide?
The canonical SMILES for N-[(1-methylpyrrol-3-yl)methyl]-4-(propan-2-ylamino)butanamide is CC(C)NCCCC(=O)NCc1ccn(C)c1.
What is the InChIKey of N-[(1-methylpyrrol-3-yl)methyl]-4-(propan-2-ylamino)butanamide?
The InChIKey is STZUJXXWRMYPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O/c1-11(2)14-7-4-5-13(17)15-9-12-6-8-16(3)10-12/h6,8,10-11,14H,4-5,7,9H2,1-3H3,(H,15,17).
What are the key properties of N-[(1-methylpyrrol-3-yl)methyl]-4-(propan-2-ylamino)butanamide?
N-[(1-methylpyrrol-3-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-3-yl)methyl]-4-(propan-2-ylamino)butanamide is sourced from PubChem (CID 114182663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).