N-butyl-N-methyl-3-[[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethylamino]methyl]imidazo[1,2-a]pyridine-2-carboxamide

C27H37N5O — CID 45212000

IUPACN-butyl-N-methyl-3-[[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethylamino]methyl]imidazo[1,2-a]pyridine-2-carboxamide
SMILESCCCCN(C)C(=O)c1nc2ccccn2c1CNCCN1CCC(c2ccccc2C)C1
InChIInChI=1S/C27H37N5O/c1-4-5-15-30(3)27(33)26-24(32-16-9-8-12-25(32)29-26)19-28-14-18-31-17-13-22(20-31)23-11-7-6-10-21(23)2/h6-12,16,22,28H,4-5,13-15,17-20H2,1-3H3
InChIKeyBHFLCFWAYBGEPL-UHFFFAOYSA-N
MW447.63 g/mol
LogP4.09
Rot. Bonds10

About N-butyl-N-methyl-3-[[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethylamino]methyl]imidazo[1,2-a]pyridine-2-carboxamide

N-butyl-N-methyl-3-[[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethylamino]methyl]imidazo[1,2-a]pyridine-2-carboxamide (PubChem CID 45212000) has the molecular formula C27H37N5O and a molecular weight of 447.63 g/mol. Its IUPAC name is N-butyl-N-methyl-3-[[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethylamino]methyl]imidazo[1,2-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-butyl-N-methyl-3-[[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethylamino]methyl]imidazo[1,2-a]pyridine-2-carboxamide
PubChem CID45212000
Molecular FormulaC27H37N5O
Molecular Weight447.63 g/mol
Exact Mass447.30
IUPAC NameN-butyl-N-methyl-3-[[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethylamino]methyl]imidazo[1,2-a]pyridine-2-carboxamide
SMILESCCCCN(C)C(=O)c1nc2ccccn2c1CNCCN1CCC(c2ccccc2C)C1
InChIInChI=1S/C27H37N5O/c1-4-5-15-30(3)27(33)26-24(32-16-9-8-12-25(32)29-26)19-28-14-18-31-17-13-22(20-31)23-11-7-6-10-21(23)2/h6-12,16,22,28H,4-5,13-15,17-20H2,1-3H3
InChIKeyBHFLCFWAYBGEPL-UHFFFAOYSA-N
XLogP4.09
TPSA52.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.63
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-methyl-3-[[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethylamino]methyl]imidazo[1,2-a]pyridine-2-carboxamide?
The IUPAC name of N-butyl-N-methyl-3-[[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethylamino]methyl]imidazo[1,2-a]pyridine-2-carboxamide (CID 45212000) is N-butyl-N-methyl-3-[[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethylamino]methyl]imidazo[1,2-a]pyridine-2-carboxamide.
What is the SMILES notation for N-butyl-N-methyl-3-[[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethylamino]methyl]imidazo[1,2-a]pyridine-2-carboxamide?
The canonical SMILES for N-butyl-N-methyl-3-[[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethylamino]methyl]imidazo[1,2-a]pyridine-2-carboxamide is CCCCN(C)C(=O)c1nc2ccccn2c1CNCCN1CCC(c2ccccc2C)C1.
What is the InChIKey of N-butyl-N-methyl-3-[[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethylamino]methyl]imidazo[1,2-a]pyridine-2-carboxamide?
The InChIKey is BHFLCFWAYBGEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O/c1-4-5-15-30(3)27(33)26-24(32-16-9-8-12-25(32)29-26)19-28-14-18-31-17-13-22(20-31)23-11-7-6-10-21(23)2/h6-12,16,22,28H,4-5,13-15,17-20H2,1-3H3.
What are the key properties of N-butyl-N-methyl-3-[[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethylamino]methyl]imidazo[1,2-a]pyridine-2-carboxamide?
N-butyl-N-methyl-3-[[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethylamino]methyl]imidazo[1,2-a]pyridine-2-carboxamide has a molecular weight of 447.63 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-methyl-3-[[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethylamino]methyl]imidazo[1,2-a]pyridine-2-carboxamide is sourced from PubChem (CID 45212000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).