3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanamide

C16H21N3O — CID 43553150

IUPAC3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanamide
SMILESCc1cc(CNCCC(N)=O)c(C)n1-c1ccccc1
InChIInChI=1S/C16H21N3O/c1-12-10-14(11-18-9-8-16(17)20)13(2)19(12)15-6-4-3-5-7-15/h3-7,10,18H,8-9,11H2,1-2H3,(H2,17,20)
InChIKeyVAIUUBQHADVDJP-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.06
Rot. Bonds6

About 3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanamide

3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanamide (PubChem CID 43553150) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanamide.

Molecular Properties

Compound Name3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanamide
PubChem CID43553150
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanamide
SMILESCc1cc(CNCCC(N)=O)c(C)n1-c1ccccc1
InChIInChI=1S/C16H21N3O/c1-12-10-14(11-18-9-8-16(17)20)13(2)19(12)15-6-4-3-5-7-15/h3-7,10,18H,8-9,11H2,1-2H3,(H2,17,20)
InChIKeyVAIUUBQHADVDJP-UHFFFAOYSA-N
XLogP2.06
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,5-dimethylpyrrol-1-yl)phenyl]acetamide
CID 459083
5-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)methylene]-1-methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
CID 876371
N-[4-(5-cyano-1-methyl-1H-pyrrol-2-yl)phenyl]-2-methylpropanamide
CID 16037461
N-[4-(5-cyano-1-methyl-1H-pyrrol-2-yl)phenyl]propanamide
CID 16037462
N-[4-(5-cyano-1-methyl-1H-pyrrol-2-yl)phenyl]butanamide
CID 16037463
N-(4-(5-Cyano-1-methyl-1H-pyrrol-2-yl)phenyl)acetamide
CID 16037464
4-[4-(2,5-Dimethyl-pyrrol-1-yl)-phenyl]-but-3-enoic acid hydroxy-methyl-amide
CID 44318278
N-cyclohexyl-2,5-dimethyl-1-(3-methylphenyl)pyrrole-3-carboxamide
CID 2110634
N-benzyl-2-cyano-3-(5-cyano-1,2-dimethyl-1H-pyrrol-3-yl)prop-2-enamide
CID 2437267
N-benzyl-3-(1H-pyrrol-1-yl)propanamide
CID 3245406
2-methyl-N-[2-(2-methylindol-1-yl)ethyl]propanamide
CID 3335282
N-cyclohexyl-1-(4-fluorophenyl)-2,5-dimethyl-3-pyrrolecarboxamide
CID 3881988

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanamide?
The IUPAC name of 3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanamide (CID 43553150) is 3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanamide.
What is the SMILES notation for 3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanamide?
The canonical SMILES for 3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanamide is Cc1cc(CNCCC(N)=O)c(C)n1-c1ccccc1.
What is the InChIKey of 3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanamide?
The InChIKey is VAIUUBQHADVDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-12-10-14(11-18-9-8-16(17)20)13(2)19(12)15-6-4-3-5-7-15/h3-7,10,18H,8-9,11H2,1-2H3,(H2,17,20).
What are the key properties of 3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanamide?
3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanamide has a molecular weight of 271.36 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylamino]propanamide is sourced from PubChem (CID 43553150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).