3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]propanamide

C27H36N4O2 — CID 26391622

IUPAC3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]propanamide
SMILESCC(C)Cc1ccc(CN2CCC[C@H](NC(=O)CCn3c(CO)nc4ccccc43)C2)cc1
InChIInChI=1S/C27H36N4O2/c1-20(2)16-21-9-11-22(12-10-21)17-30-14-5-6-23(18-30)28-27(33)13-15-31-25-8-4-3-7-24(25)29-26(31)19-32/h3-4,7-12,20,23,32H,5-6,13-19H2,1-2H3,(H,28,33)/t23-/m0/s1
InChIKeyCRMDLQOFKYQQSF-QHCPKHFHSA-N
MW448.61 g/mol
LogP3.90
Rot. Bonds9

About 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]propanamide

3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]propanamide (PubChem CID 26391622) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]propanamide.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]propanamide
PubChem CID26391622
Molecular FormulaC27H36N4O2
Molecular Weight448.61 g/mol
Exact Mass448.28
IUPAC Name3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]propanamide
SMILESCC(C)Cc1ccc(CN2CCC[C@H](NC(=O)CCn3c(CO)nc4ccccc43)C2)cc1
InChIInChI=1S/C27H36N4O2/c1-20(2)16-21-9-11-22(12-10-21)17-30-14-5-6-23(18-30)28-27(33)13-15-31-25-8-4-3-7-24(25)29-26(31)19-32/h3-4,7-12,20,23,32H,5-6,13-19H2,1-2H3,(H,28,33)/t23-/m0/s1
InChIKeyCRMDLQOFKYQQSF-QHCPKHFHSA-N
XLogP3.90
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-[1-(2-phenylethyl)piperidin-3-yl]propanamide
CID 45209652
N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]pent-4-enamide
CID 45236984
N-[(3R)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-3-pyridin-3-ylpropanamide
CID 42517014
N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-4-(1,2,4-triazol-1-yl)butanamide
CID 42593228
N-cyclopropyl-3-(2-ethylbenzimidazol-1-yl)propanamide
CID 115602213
2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]acetamide
CID 45170113
2-(5-amino-3-methylpyrazol-1-yl)-N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]acetamide
CID 45246796
N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]oxane-4-carboxamide
CID 42244583
N-(1-benzylpiperidin-3-yl)butanamide
CID 60756097
3-methyl-N-[1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]-4-oxophthalazine-1-carboxamide
CID 24790624
N-(1-benzylpyrrolidin-3-yl)-3-[5-[4-(2-methylpropyl)phenyl]-1,3-oxazol-2-yl]propanamide
CID 24633125
N-(1-benzylpiperidin-3-yl)-3-phenylpropanamide
CID 42958724

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]propanamide?
The IUPAC name of 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]propanamide (CID 26391622) is 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]propanamide.
What is the SMILES notation for 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]propanamide?
The canonical SMILES for 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]propanamide is CC(C)Cc1ccc(CN2CCC[C@H](NC(=O)CCn3c(CO)nc4ccccc43)C2)cc1.
What is the InChIKey of 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]propanamide?
The InChIKey is CRMDLQOFKYQQSF-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-20(2)16-21-9-11-22(12-10-21)17-30-14-5-6-23(18-30)28-27(33)13-15-31-25-8-4-3-7-24(25)29-26(31)19-32/h3-4,7-12,20,23,32H,5-6,13-19H2,1-2H3,(H,28,33)/t23-/m0/s1.
What are the key properties of 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]propanamide?
3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]propanamide has a molecular weight of 448.61 g/mol, XLogP of 3.90, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)benzimidazol-1-yl]-N-[(3S)-1-[[4-(2-methylpropyl)phenyl]methyl]piperidin-3-yl]propanamide is sourced from PubChem (CID 26391622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).