N-[[3-[(2-amino-5-butylphenyl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzenecarboximidamide

C33H42ClN5O2 — CID 142176490

About N-[[3-[(2-amino-5-butylphenyl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzenecarboximidamide

N-[[3-[(2-amino-5-butylphenyl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzenecarboximidamide (PubChem CID 142176490) has the molecular formula C33H42ClN5O2 and a molecular weight of 576.19 g/mol. Its IUPAC name is N-[[3-[(2-amino-5-butylphenyl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzenecarboximidamide.

Molecular Properties

• Compound Name: N-[[3-[(2-amino-5-butylphenyl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzenecarboximidamide
• PubChem CID: 142176490
• Molecular Formula: C33H42ClN5O2
• Molecular Weight: 576.19 g/mol
• Exact Mass: 575.30
• IUPAC Name: N-[[3-[(2-amino-5-butylphenyl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzenecarboximidamide
• SMILES: [H]/N=C(\c1ccc(OC)c(OC)c1Cl)N(CCC(C)C)Cc1nc2ccccn2c1Cc1cc(CCCC)ccc1N
• InChI: InChI=1S/C33H42ClN5O2/c1-6-7-10-23-12-14-26(35)24(19-23)20-28-27(37-30-11-8-9-17-39(28)30)21-38(18-16-22(2)3)33(36)25-13-15-29(40-4)32(41-5)31(25)34/h8-9,11-15,17,19,22,36H,6-7,10,16,18,20-21,35H2,1-5H3/b36-33+
• InChIKey: DMRPZYCIZDFJQC-PKUSAGTQSA-N
• XLogP: 7.39
• TPSA: 88.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.19
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-amino-5-butylphenyl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzenecarboximidamide?

The IUPAC name of N-[[3-[(2-amino-5-butylphenyl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzenecarboximidamide (CID 142176490) is N-[[3-[(2-amino-5-butylphenyl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzenecarboximidamide.

What is the SMILES notation for N-[[3-[(2-amino-5-butylphenyl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzenecarboximidamide?

The canonical SMILES for N-[[3-[(2-amino-5-butylphenyl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzenecarboximidamide is [H]/N=C(\c1ccc(OC)c(OC)c1Cl)N(CCC(C)C)Cc1nc2ccccn2c1Cc1cc(CCCC)ccc1N.

What is the InChIKey of N-[[3-[(2-amino-5-butylphenyl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzenecarboximidamide?

The InChIKey is DMRPZYCIZDFJQC-PKUSAGTQSA-N. The full InChI is InChI=1S/C33H42ClN5O2/c1-6-7-10-23-12-14-26(35)24(19-23)20-28-27(37-30-11-8-9-17-39(28)30)21-38(18-16-22(2)3)33(36)25-13-15-29(40-4)32(41-5)31(25)34/h8-9,11-15,17,19,22,36H,6-7,10,16,18,20-21,35H2,1-5H3/b36-33+.

What are the key properties of N-[[3-[(2-amino-5-butylphenyl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzenecarboximidamide?

N-[[3-[(2-amino-5-butylphenyl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzenecarboximidamide has a molecular weight of 576.19 g/mol, XLogP of 7.39, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[(2-amino-5-butylphenyl)methyl]imidazo[1,2-a]pyridin-2-yl]methyl]-2-chloro-3,4-dimethoxy-N-(3-methylbutyl)benzenecarboximidamide is sourced from PubChem (CID 142176490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).