N-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]-3-methyl-4,5-dihydro-2H-benzimidazol-2-yl]acetamide

C28H37N5O3 — CID 163490388

IUPACN-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]-3-methyl-4,5-dihydro-2H-benzimidazol-2-yl]acetamide
SMILESCC(=O)NC1N(C)C2=C(C=C(CNc3cc(C)ccc3CCCO)CC2)N1Cc1nc(C)ccc1O
InChIInChI=1S/C28H37N5O3/c1-18-7-10-22(6-5-13-34)23(14-18)29-16-21-9-11-25-26(15-21)33(28(32(25)4)31-20(3)35)17-24-27(36)12-8-19(2)30-24/h7-8,10,12,14-15,28-29,34,36H,5-6,9,11,13,16-17H2,1-4H3,(H,31,35)
InChIKeyCMCILHCBBMKFGV-UHFFFAOYSA-N
MW491.64 g/mol
LogP3.54
Rot. Bonds9

About N-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]-3-methyl-4,5-dihydro-2H-benzimidazol-2-yl]acetamide

N-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]-3-methyl-4,5-dihydro-2H-benzimidazol-2-yl]acetamide (PubChem CID 163490388) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is N-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]-3-methyl-4,5-dihydro-2H-benzimidazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]-3-methyl-4,5-dihydro-2H-benzimidazol-2-yl]acetamide
PubChem CID163490388
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC NameN-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]-3-methyl-4,5-dihydro-2H-benzimidazol-2-yl]acetamide
SMILESCC(=O)NC1N(C)C2=C(C=C(CNc3cc(C)ccc3CCCO)CC2)N1Cc1nc(C)ccc1O
InChIInChI=1S/C28H37N5O3/c1-18-7-10-22(6-5-13-34)23(14-18)29-16-21-9-11-25-26(15-21)33(28(32(25)4)31-20(3)35)17-24-27(36)12-8-19(2)30-24/h7-8,10,12,14-15,28-29,34,36H,5-6,9,11,13,16-17H2,1-4H3,(H,31,35)
InChIKeyCMCILHCBBMKFGV-UHFFFAOYSA-N
XLogP3.54
TPSA100.96 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]-3-methyl-4,5-dihydro-2H-benzimidazol-2-yl]acetamide?
The IUPAC name of N-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]-3-methyl-4,5-dihydro-2H-benzimidazol-2-yl]acetamide (CID 163490388) is N-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]-3-methyl-4,5-dihydro-2H-benzimidazol-2-yl]acetamide.
What is the SMILES notation for N-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]-3-methyl-4,5-dihydro-2H-benzimidazol-2-yl]acetamide?
The canonical SMILES for N-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]-3-methyl-4,5-dihydro-2H-benzimidazol-2-yl]acetamide is CC(=O)NC1N(C)C2=C(C=C(CNc3cc(C)ccc3CCCO)CC2)N1Cc1nc(C)ccc1O.
What is the InChIKey of N-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]-3-methyl-4,5-dihydro-2H-benzimidazol-2-yl]acetamide?
The InChIKey is CMCILHCBBMKFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-18-7-10-22(6-5-13-34)23(14-18)29-16-21-9-11-25-26(15-21)33(28(32(25)4)31-20(3)35)17-24-27(36)12-8-19(2)30-24/h7-8,10,12,14-15,28-29,34,36H,5-6,9,11,13,16-17H2,1-4H3,(H,31,35).
What are the key properties of N-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]-3-methyl-4,5-dihydro-2H-benzimidazol-2-yl]acetamide?
N-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]-3-methyl-4,5-dihydro-2H-benzimidazol-2-yl]acetamide has a molecular weight of 491.64 g/mol, XLogP of 3.54, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]-6-[[2-(3-hydroxypropyl)-5-methylanilino]methyl]-3-methyl-4,5-dihydro-2H-benzimidazol-2-yl]acetamide is sourced from PubChem (CID 163490388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).