N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propanamide

C22H28N4O2 — CID 74249134

IUPACN-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propanamide
SMILESCc1cccc(C(CNC(=O)CCn2c(CO)nc3ccccc32)N(C)C)c1
InChIInChI=1S/C22H28N4O2/c1-16-7-6-8-17(13-16)20(25(2)3)14-23-22(28)11-12-26-19-10-5-4-9-18(19)24-21(26)15-27/h4-10,13,20,27H,11-12,14-15H2,1-3H3,(H,23,28)
InChIKeyPVHPWDGLXLDIDN-UHFFFAOYSA-N
MW380.49 g/mol
LogP2.65
Rot. Bonds8

About N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propanamide

N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propanamide (PubChem CID 74249134) has the molecular formula C22H28N4O2 and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propanamide
PubChem CID74249134
Molecular FormulaC22H28N4O2
Molecular Weight380.49 g/mol
Exact Mass380.22
IUPAC NameN-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propanamide
SMILESCc1cccc(C(CNC(=O)CCn2c(CO)nc3ccccc32)N(C)C)c1
InChIInChI=1S/C22H28N4O2/c1-16-7-6-8-17(13-16)20(25(2)3)14-23-22(28)11-12-26-19-10-5-4-9-18(19)24-21(26)15-27/h4-10,13,20,27H,11-12,14-15H2,1-3H3,(H,23,28)
InChIKeyPVHPWDGLXLDIDN-UHFFFAOYSA-N
XLogP2.65
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)propyl]propanamide
CID 125176743
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 27230477
3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-(2-pyrrolidin-1-ylsulfonylethyl)propanamide
CID 74234579
N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 39956388
N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[3-(4-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]propanamide
CID 34966011
N-[(2S)-2-(dimethylamino)-2-phenylethyl]-2-(3-methylphenyl)acetamide
CID 41453338
N-[(2R)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-(2,4-dioxoquinazolin-1-yl)propanamide
CID 34457663
N-[(2S)-2-(dimethylamino)-2-(3-methylphenyl)ethyl]-1,3-dimethylpyrazole-4-carboxamide
CID 95463957
3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-[(1S)-1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]propanamide
CID 125172081
N-[[(3R)-3,4-dihydro-2H-chromen-3-yl]methyl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propanamide
CID 97146068
N-[(2R)-2-(dimethylamino)-2-phenylethyl]-3-methylbenzamide
CID 2421982
3-methyl-N-[2-[1-[2-(2-methylpropylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide
CID 17030797

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propanamide?
The IUPAC name of N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propanamide (CID 74249134) is N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propanamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propanamide?
The canonical SMILES for N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propanamide is Cc1cccc(C(CNC(=O)CCn2c(CO)nc3ccccc32)N(C)C)c1.
What is the InChIKey of N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propanamide?
The InChIKey is PVHPWDGLXLDIDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2/c1-16-7-6-8-17(13-16)20(25(2)3)14-23-22(28)11-12-26-19-10-5-4-9-18(19)24-21(26)15-27/h4-10,13,20,27H,11-12,14-15H2,1-3H3,(H,23,28).
What are the key properties of N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propanamide?
N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propanamide has a molecular weight of 380.49 g/mol, XLogP of 2.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-(3-methylphenyl)ethyl]-3-[2-(hydroxymethyl)benzimidazol-1-yl]propanamide is sourced from PubChem (CID 74249134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).