propan-2-yl 2-[2-[2-[(4-chlorobenzoyl)amino]ethyl]benzimidazol-1-yl]acetate

C21H22ClN3O3 — CID 16977270

IUPACpropan-2-yl 2-[2-[2-[(4-chlorobenzoyl)amino]ethyl]benzimidazol-1-yl]acetate
SMILESCC(C)OC(=O)Cn1c(CCNC(=O)c2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C21H22ClN3O3/c1-14(2)28-20(26)13-25-18-6-4-3-5-17(18)24-19(25)11-12-23-21(27)15-7-9-16(22)10-8-15/h3-10,14H,11-13H2,1-2H3,(H,23,27)
InChIKeyKLUKLAFSJYCXIN-UHFFFAOYSA-N
MW399.88 g/mol
LogP3.61
Rot. Bonds7

About propan-2-yl 2-[2-[2-[(4-chlorobenzoyl)amino]ethyl]benzimidazol-1-yl]acetate

propan-2-yl 2-[2-[2-[(4-chlorobenzoyl)amino]ethyl]benzimidazol-1-yl]acetate (PubChem CID 16977270) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is propan-2-yl 2-[2-[2-[(4-chlorobenzoyl)amino]ethyl]benzimidazol-1-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[2-[2-[(4-chlorobenzoyl)amino]ethyl]benzimidazol-1-yl]acetate
PubChem CID16977270
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Namepropan-2-yl 2-[2-[2-[(4-chlorobenzoyl)amino]ethyl]benzimidazol-1-yl]acetate
SMILESCC(C)OC(=O)Cn1c(CCNC(=O)c2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C21H22ClN3O3/c1-14(2)28-20(26)13-25-18-6-4-3-5-17(18)24-19(25)11-12-23-21(27)15-7-9-16(22)10-8-15/h3-10,14H,11-13H2,1-2H3,(H,23,27)
InChIKeyKLUKLAFSJYCXIN-UHFFFAOYSA-N
XLogP3.61
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

propan-2-yl 2-[2-[[(4-chlorobenzoyl)amino]methyl]benzimidazol-1-yl]acetate
CID 17009130
propan-2-yl 2-[2-(2-acetamidoethyl)benzimidazol-1-yl]acetate
CID 16974242
N-[2-[1-(2-anilino-2-oxoethyl)benzimidazol-2-yl]ethyl]-4-chlorobenzamide
CID 17030906
propan-2-yl 2-[2-(2-aminoethyl)benzimidazol-1-yl]acetate
CID 63637880
4-chloro-N-[3-[1-(2-methylpropyl)benzimidazol-2-yl]propyl]benzamide
CID 16984560
propan-2-yl 2-[2-[3-[(2-methylbenzoyl)amino]propyl]benzimidazol-1-yl]acetate
CID 16982493
4-chloro-N-[2-[1-[(4-methylphenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 4754980
4-chloro-N-[2-[1-[2-(3-ethoxypropylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide
CID 17030905
4-chloro-N-[2-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]ethyl]benzamide
CID 5066130
4-chloro-N-[2-(1-prop-2-enylbenzimidazol-2-yl)ethyl]benzamide
CID 751332
propan-2-yl 2-[2-(3-acetamidopropyl)benzimidazol-1-yl]acetate
CID 16980658
4-chloro-N-[5-[1-(2-methylpropyl)benzimidazol-2-yl]pentyl]benzamide
CID 16991376

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[2-[2-[(4-chlorobenzoyl)amino]ethyl]benzimidazol-1-yl]acetate?
The IUPAC name of propan-2-yl 2-[2-[2-[(4-chlorobenzoyl)amino]ethyl]benzimidazol-1-yl]acetate (CID 16977270) is propan-2-yl 2-[2-[2-[(4-chlorobenzoyl)amino]ethyl]benzimidazol-1-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[2-[2-[(4-chlorobenzoyl)amino]ethyl]benzimidazol-1-yl]acetate?
The canonical SMILES for propan-2-yl 2-[2-[2-[(4-chlorobenzoyl)amino]ethyl]benzimidazol-1-yl]acetate is CC(C)OC(=O)Cn1c(CCNC(=O)c2ccc(Cl)cc2)nc2ccccc21.
What is the InChIKey of propan-2-yl 2-[2-[2-[(4-chlorobenzoyl)amino]ethyl]benzimidazol-1-yl]acetate?
The InChIKey is KLUKLAFSJYCXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-14(2)28-20(26)13-25-18-6-4-3-5-17(18)24-19(25)11-12-23-21(27)15-7-9-16(22)10-8-15/h3-10,14H,11-13H2,1-2H3,(H,23,27).
What are the key properties of propan-2-yl 2-[2-[2-[(4-chlorobenzoyl)amino]ethyl]benzimidazol-1-yl]acetate?
propan-2-yl 2-[2-[2-[(4-chlorobenzoyl)amino]ethyl]benzimidazol-1-yl]acetate has a molecular weight of 399.88 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[2-[2-[(4-chlorobenzoyl)amino]ethyl]benzimidazol-1-yl]acetate is sourced from PubChem (CID 16977270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).