1-[6-[(4-chloro-2-methylphenyl)methyl]-3-[2-(dimethylamino)ethyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

C25H29ClFN3O2 — CID 58324173

IUPAC1-[6-[(4-chloro-2-methylphenyl)methyl]-3-[2-(dimethylamino)ethyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESCc1cc(Cl)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCN(C)C)c1F
InChIInChI=1S/C25H29ClFN3O2/c1-16-10-19(26)7-6-18(16)11-21-20(23(31)14-32-13-17-4-5-17)12-22-25(24(21)27)28-15-30(22)9-8-29(2)3/h6-7,10,12,15,17H,4-5,8-9,11,13-14H2,1-3H3
InChIKeyCGNVHJINIVNLHX-UHFFFAOYSA-N
MW457.98 g/mol
LogP4.90
Rot. Bonds10

About 1-[6-[(4-chloro-2-methylphenyl)methyl]-3-[2-(dimethylamino)ethyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone

1-[6-[(4-chloro-2-methylphenyl)methyl]-3-[2-(dimethylamino)ethyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (PubChem CID 58324173) has the molecular formula C25H29ClFN3O2 and a molecular weight of 457.98 g/mol. Its IUPAC name is 1-[6-[(4-chloro-2-methylphenyl)methyl]-3-[2-(dimethylamino)ethyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.

Molecular Properties

Compound Name1-[6-[(4-chloro-2-methylphenyl)methyl]-3-[2-(dimethylamino)ethyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
PubChem CID58324173
Molecular FormulaC25H29ClFN3O2
Molecular Weight457.98 g/mol
Exact Mass457.19
IUPAC Name1-[6-[(4-chloro-2-methylphenyl)methyl]-3-[2-(dimethylamino)ethyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone
SMILESCc1cc(Cl)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCN(C)C)c1F
InChIInChI=1S/C25H29ClFN3O2/c1-16-10-19(26)7-6-18(16)11-21-20(23(31)14-32-13-17-4-5-17)12-22-25(24(21)27)28-15-30(22)9-8-29(2)3/h6-7,10,12,15,17H,4-5,8-9,11,13-14H2,1-3H3
InChIKeyCGNVHJINIVNLHX-UHFFFAOYSA-N
XLogP4.90
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.98
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-chloro-2-methylphenyl)methyl]-3-[2-(dimethylamino)ethyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The IUPAC name of 1-[6-[(4-chloro-2-methylphenyl)methyl]-3-[2-(dimethylamino)ethyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone (CID 58324173) is 1-[6-[(4-chloro-2-methylphenyl)methyl]-3-[2-(dimethylamino)ethyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone.
What is the SMILES notation for 1-[6-[(4-chloro-2-methylphenyl)methyl]-3-[2-(dimethylamino)ethyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The canonical SMILES for 1-[6-[(4-chloro-2-methylphenyl)methyl]-3-[2-(dimethylamino)ethyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is Cc1cc(Cl)ccc1Cc1c(C(=O)COCC2CC2)cc2c(ncn2CCN(C)C)c1F.
What is the InChIKey of 1-[6-[(4-chloro-2-methylphenyl)methyl]-3-[2-(dimethylamino)ethyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
The InChIKey is CGNVHJINIVNLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFN3O2/c1-16-10-19(26)7-6-18(16)11-21-20(23(31)14-32-13-17-4-5-17)12-22-25(24(21)27)28-15-30(22)9-8-29(2)3/h6-7,10,12,15,17H,4-5,8-9,11,13-14H2,1-3H3.
What are the key properties of 1-[6-[(4-chloro-2-methylphenyl)methyl]-3-[2-(dimethylamino)ethyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone?
1-[6-[(4-chloro-2-methylphenyl)methyl]-3-[2-(dimethylamino)ethyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone has a molecular weight of 457.98 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4-chloro-2-methylphenyl)methyl]-3-[2-(dimethylamino)ethyl]-7-fluorobenzimidazol-5-yl]-2-(cyclopropylmethoxy)ethanone is sourced from PubChem (CID 58324173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).