N-butyl-N,1-dimethyl-5-[(4-methylphenyl)methyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide

C22H31N3O — CID 53160724

IUPACN-butyl-N,1-dimethyl-5-[(4-methylphenyl)methyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESCCCCN(C)C(=O)c1cc2c(n1C)CCN(Cc1ccc(C)cc1)C2
InChIInChI=1S/C22H31N3O/c1-5-6-12-23(3)22(26)21-14-19-16-25(13-11-20(19)24(21)4)15-18-9-7-17(2)8-10-18/h7-10,14H,5-6,11-13,15-16H2,1-4H3
InChIKeyGNCAUYOALPSHJO-UHFFFAOYSA-N
MW353.51 g/mol
LogP3.76
Rot. Bonds6

About N-butyl-N,1-dimethyl-5-[(4-methylphenyl)methyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide

N-butyl-N,1-dimethyl-5-[(4-methylphenyl)methyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide (PubChem CID 53160724) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is N-butyl-N,1-dimethyl-5-[(4-methylphenyl)methyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-butyl-N,1-dimethyl-5-[(4-methylphenyl)methyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide
PubChem CID53160724
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC NameN-butyl-N,1-dimethyl-5-[(4-methylphenyl)methyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide
SMILESCCCCN(C)C(=O)c1cc2c(n1C)CCN(Cc1ccc(C)cc1)C2
InChIInChI=1S/C22H31N3O/c1-5-6-12-23(3)22(26)21-14-19-16-25(13-11-20(19)24(21)4)15-18-9-7-17(2)8-10-18/h7-10,14H,5-6,11-13,15-16H2,1-4H3
InChIKeyGNCAUYOALPSHJO-UHFFFAOYSA-N
XLogP3.76
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N,1-dimethyl-5-[(4-methylphenyl)methyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-butyl-N,1-dimethyl-5-[(4-methylphenyl)methyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide (CID 53160724) is N-butyl-N,1-dimethyl-5-[(4-methylphenyl)methyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-butyl-N,1-dimethyl-5-[(4-methylphenyl)methyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-butyl-N,1-dimethyl-5-[(4-methylphenyl)methyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide is CCCCN(C)C(=O)c1cc2c(n1C)CCN(Cc1ccc(C)cc1)C2.
What is the InChIKey of N-butyl-N,1-dimethyl-5-[(4-methylphenyl)methyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide?
The InChIKey is GNCAUYOALPSHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c1-5-6-12-23(3)22(26)21-14-19-16-25(13-11-20(19)24(21)4)15-18-9-7-17(2)8-10-18/h7-10,14H,5-6,11-13,15-16H2,1-4H3.
What are the key properties of N-butyl-N,1-dimethyl-5-[(4-methylphenyl)methyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide?
N-butyl-N,1-dimethyl-5-[(4-methylphenyl)methyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide has a molecular weight of 353.51 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N,1-dimethyl-5-[(4-methylphenyl)methyl]-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 53160724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).