(2S)-3-(benzimidazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide

C24H29N3O2 — CID 51585707

IUPAC(2S)-3-(benzimidazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide
SMILESCc1ccc(C2(CNC(=O)[C@@H](C)Cn3cnc4ccccc43)CCOCC2)cc1
InChIInChI=1S/C24H29N3O2/c1-18-7-9-20(10-8-18)24(11-13-29-14-12-24)16-25-23(28)19(2)15-27-17-26-21-5-3-4-6-22(21)27/h3-10,17,19H,11-16H2,1-2H3,(H,25,28)/t19-/m0/s1
InChIKeyDINCVSVGRSICSS-IBGZPJMESA-N
MW391.52 g/mol
LogP3.85
Rot. Bonds6

About (2S)-3-(benzimidazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide

(2S)-3-(benzimidazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide (PubChem CID 51585707) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is (2S)-3-(benzimidazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-3-(benzimidazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide
PubChem CID51585707
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Name(2S)-3-(benzimidazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide
SMILESCc1ccc(C2(CNC(=O)[C@@H](C)Cn3cnc4ccccc43)CCOCC2)cc1
InChIInChI=1S/C24H29N3O2/c1-18-7-9-20(10-8-18)24(11-13-29-14-12-24)16-25-23(28)19(2)15-27-17-26-21-5-3-4-6-22(21)27/h3-10,17,19H,11-16H2,1-2H3,(H,25,28)/t19-/m0/s1
InChIKeyDINCVSVGRSICSS-IBGZPJMESA-N
XLogP3.85
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide
CID 51585704
3-(benzimidazol-1-yl)-2-methylpropanamide
CID 112688309
(2R)-3-(benzimidazol-1-yl)-2-methylpropanoic acid
CID 806595
N-[(4-phenyloxan-4-yl)methyl]-2-pyrrolidin-1-ylpropanamide;hydrochloride
CID 44828372
(2S)-N-[(4-phenyloxan-4-yl)methyl]-2-piperidin-1-ylpropanamide
CID 755199
N-[(4-phenyloxan-4-yl)methyl]-2-phenylsulfanylpropanamide
CID 133210947
1-(difluoromethyl)-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]pyrazole-3-carboxamide
CID 46971391
(2R)-N-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 96564277
2-morpholin-4-yl-N-[(1-phenylcyclobutyl)methyl]propanamide
CID 110446352
3-(benzimidazol-1-yl)-N-[(2-hydroxyphenyl)methylideneamino]-2-methylpropanamide
CID 3775209
(2R)-2-amino-N-[[4-(4-chlorophenyl)oxan-4-yl]methyl]propanamide;hydrochloride
CID 119303662
(2R)-N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]-2-methylbutanamide
CID 94643933

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(benzimidazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide?
The IUPAC name of (2S)-3-(benzimidazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide (CID 51585707) is (2S)-3-(benzimidazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide.
What is the SMILES notation for (2S)-3-(benzimidazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide?
The canonical SMILES for (2S)-3-(benzimidazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide is Cc1ccc(C2(CNC(=O)[C@@H](C)Cn3cnc4ccccc43)CCOCC2)cc1.
What is the InChIKey of (2S)-3-(benzimidazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide?
The InChIKey is DINCVSVGRSICSS-IBGZPJMESA-N. The full InChI is InChI=1S/C24H29N3O2/c1-18-7-9-20(10-8-18)24(11-13-29-14-12-24)16-25-23(28)19(2)15-27-17-26-21-5-3-4-6-22(21)27/h3-10,17,19H,11-16H2,1-2H3,(H,25,28)/t19-/m0/s1.
What are the key properties of (2S)-3-(benzimidazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide?
(2S)-3-(benzimidazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide has a molecular weight of 391.52 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(benzimidazol-1-yl)-2-methyl-N-[[4-(4-methylphenyl)oxan-4-yl]methyl]propanamide is sourced from PubChem (CID 51585707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).