N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide

C28H31N5O — CID 44530932

IUPACN-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide
SMILESCC(CN1CCN(C)CC1)C(=O)Nc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1
InChIInChI=1S/C28H31N5O/c1-20(19-33-16-14-32(2)15-17-33)28(34)29-24-12-10-21(11-13-24)22-6-5-7-23(18-22)27-30-25-8-3-4-9-26(25)31-27/h3-13,18,20H,14-17,19H2,1-2H3,(H,29,34)(H,30,31)
InChIKeyAQPBSBXSCQWZLE-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.72
Rot. Bonds6

About N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide

N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide (PubChem CID 44530932) has the molecular formula C28H31N5O and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide.

Molecular Properties

Compound NameN-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide
PubChem CID44530932
Molecular FormulaC28H31N5O
Molecular Weight453.59 g/mol
Exact Mass453.25
IUPAC NameN-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide
SMILESCC(CN1CCN(C)CC1)C(=O)Nc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1
InChIInChI=1S/C28H31N5O/c1-20(19-33-16-14-32(2)15-17-33)28(34)29-24-12-10-21(11-13-24)22-6-5-7-23(18-22)27-30-25-8-3-4-9-26(25)31-27/h3-13,18,20H,14-17,19H2,1-2H3,(H,29,34)(H,30,31)
InChIKeyAQPBSBXSCQWZLE-UHFFFAOYSA-N
XLogP4.72
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide?
The IUPAC name of N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide (CID 44530932) is N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide.
What is the SMILES notation for N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide?
The canonical SMILES for N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide is CC(CN1CCN(C)CC1)C(=O)Nc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1.
What is the InChIKey of N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide?
The InChIKey is AQPBSBXSCQWZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O/c1-20(19-33-16-14-32(2)15-17-33)28(34)29-24-12-10-21(11-13-24)22-6-5-7-23(18-22)27-30-25-8-3-4-9-26(25)31-27/h3-13,18,20H,14-17,19H2,1-2H3,(H,29,34)(H,30,31).
What are the key properties of N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide?
N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide has a molecular weight of 453.59 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-2-methyl-3-(4-methylpiperazin-1-yl)propanamide is sourced from PubChem (CID 44530932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).