N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-3-(2-methyl-3H-benzimidazol-5-yl)propanamide

C21H27N5O2 — CID 110163748

IUPACN-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-3-(2-methyl-3H-benzimidazol-5-yl)propanamide
SMILESCc1nc2ccc(CCC(=O)N[C@@H]3CCC[C@@H](n4ccnc4C)[C@@H]3O)cc2[nH]1
InChIInChI=1S/C21H27N5O2/c1-13-23-16-8-6-15(12-18(16)24-13)7-9-20(27)25-17-4-3-5-19(21(17)28)26-11-10-22-14(26)2/h6,8,10-12,17,19,21,28H,3-5,7,9H2,1-2H3,(H,23,24)(H,25,27)/t17-,19-,21-/m1/s1
InChIKeyLKBQPNDGAFTAPH-YFVAEKQCSA-N
MW381.48 g/mol
LogP2.58
Rot. Bonds5

About N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-3-(2-methyl-3H-benzimidazol-5-yl)propanamide

N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-3-(2-methyl-3H-benzimidazol-5-yl)propanamide (PubChem CID 110163748) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-3-(2-methyl-3H-benzimidazol-5-yl)propanamide.

Molecular Properties

Compound NameN-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-3-(2-methyl-3H-benzimidazol-5-yl)propanamide
PubChem CID110163748
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC NameN-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-3-(2-methyl-3H-benzimidazol-5-yl)propanamide
SMILESCc1nc2ccc(CCC(=O)N[C@@H]3CCC[C@@H](n4ccnc4C)[C@@H]3O)cc2[nH]1
InChIInChI=1S/C21H27N5O2/c1-13-23-16-8-6-15(12-18(16)24-13)7-9-20(27)25-17-4-3-5-19(21(17)28)26-11-10-22-14(26)2/h6,8,10-12,17,19,21,28H,3-5,7,9H2,1-2H3,(H,23,24)(H,25,27)/t17-,19-,21-/m1/s1
InChIKeyLKBQPNDGAFTAPH-YFVAEKQCSA-N
XLogP2.58
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-3-(2-methyl-3H-benzimidazol-5-yl)propanamide?
The IUPAC name of N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-3-(2-methyl-3H-benzimidazol-5-yl)propanamide (CID 110163748) is N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-3-(2-methyl-3H-benzimidazol-5-yl)propanamide.
What is the SMILES notation for N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-3-(2-methyl-3H-benzimidazol-5-yl)propanamide?
The canonical SMILES for N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-3-(2-methyl-3H-benzimidazol-5-yl)propanamide is Cc1nc2ccc(CCC(=O)N[C@@H]3CCC[C@@H](n4ccnc4C)[C@@H]3O)cc2[nH]1.
What is the InChIKey of N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-3-(2-methyl-3H-benzimidazol-5-yl)propanamide?
The InChIKey is LKBQPNDGAFTAPH-YFVAEKQCSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-13-23-16-8-6-15(12-18(16)24-13)7-9-20(27)25-17-4-3-5-19(21(17)28)26-11-10-22-14(26)2/h6,8,10-12,17,19,21,28H,3-5,7,9H2,1-2H3,(H,23,24)(H,25,27)/t17-,19-,21-/m1/s1.
What are the key properties of N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-3-(2-methyl-3H-benzimidazol-5-yl)propanamide?
N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-3-(2-methyl-3H-benzimidazol-5-yl)propanamide has a molecular weight of 381.48 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R)-2-hydroxy-3-(2-methylimidazol-1-yl)cyclohexyl]-3-(2-methyl-3H-benzimidazol-5-yl)propanamide is sourced from PubChem (CID 110163748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).