1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[(1R)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea

C19H27N7O — CID 125436916

IUPAC1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[(1R)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCc1cccc2[nH]c(CCN(C)C(=O)N[C@H](C)c3nncn3C(C)C)nc12
InChIInChI=1S/C19H27N7O/c1-12(2)26-11-20-24-18(26)14(4)21-19(27)25(5)10-9-16-22-15-8-6-7-13(3)17(15)23-16/h6-8,11-12,14H,9-10H2,1-5H3,(H,21,27)(H,22,23)/t14-/m1/s1
InChIKeyNUGDGEJBZKAKRF-CQSZACIVSA-N
MW369.47 g/mol
LogP2.99
Rot. Bonds6

About 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[(1R)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea

1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[(1R)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 125436916) has the molecular formula C19H27N7O and a molecular weight of 369.47 g/mol. Its IUPAC name is 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[(1R)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[(1R)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID125436916
Molecular FormulaC19H27N7O
Molecular Weight369.47 g/mol
Exact Mass369.23
IUPAC Name1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[(1R)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESCc1cccc2[nH]c(CCN(C)C(=O)N[C@H](C)c3nncn3C(C)C)nc12
InChIInChI=1S/C19H27N7O/c1-12(2)26-11-20-24-18(26)14(4)21-19(27)25(5)10-9-16-22-15-8-6-7-13(3)17(15)23-16/h6-8,11-12,14H,9-10H2,1-5H3,(H,21,27)(H,22,23)/t14-/m1/s1
InChIKeyNUGDGEJBZKAKRF-CQSZACIVSA-N
XLogP2.99
TPSA91.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[(1R)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[(1R)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea (CID 125436916) is 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[(1R)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[(1R)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[(1R)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea is Cc1cccc2[nH]c(CCN(C)C(=O)N[C@H](C)c3nncn3C(C)C)nc12.
What is the InChIKey of 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[(1R)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is NUGDGEJBZKAKRF-CQSZACIVSA-N. The full InChI is InChI=1S/C19H27N7O/c1-12(2)26-11-20-24-18(26)14(4)21-19(27)25(5)10-9-16-22-15-8-6-7-13(3)17(15)23-16/h6-8,11-12,14H,9-10H2,1-5H3,(H,21,27)(H,22,23)/t14-/m1/s1.
What are the key properties of 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[(1R)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[(1R)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 369.47 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[2-(4-methyl-1H-benzimidazol-2-yl)ethyl]-3-[(1R)-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 125436916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).