N-[[1-[2-(butylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide

C21H23ClN4O2 — CID 17029537

IUPACN-[[1-[2-(butylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide
SMILESCCCCNC(=O)Cn1c(CNC(=O)c2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C21H23ClN4O2/c1-2-3-12-23-20(27)14-26-18-7-5-4-6-17(18)25-19(26)13-24-21(28)15-8-10-16(22)11-9-15/h4-11H,2-3,12-14H2,1H3,(H,23,27)(H,24,28)
InChIKeyCBTQIGKHHQZDED-UHFFFAOYSA-N
MW398.89 g/mol
LogP3.54
Rot. Bonds8

About N-[[1-[2-(butylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide

N-[[1-[2-(butylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide (PubChem CID 17029537) has the molecular formula C21H23ClN4O2 and a molecular weight of 398.89 g/mol. Its IUPAC name is N-[[1-[2-(butylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[[1-[2-(butylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide
PubChem CID17029537
Molecular FormulaC21H23ClN4O2
Molecular Weight398.89 g/mol
Exact Mass398.15
IUPAC NameN-[[1-[2-(butylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide
SMILESCCCCNC(=O)Cn1c(CNC(=O)c2ccc(Cl)cc2)nc2ccccc21
InChIInChI=1S/C21H23ClN4O2/c1-2-3-12-23-20(27)14-26-18-7-5-4-6-17(18)25-19(26)13-24-21(28)15-8-10-16(22)11-9-15/h4-11H,2-3,12-14H2,1H3,(H,23,27)(H,24,28)
InChIKeyCBTQIGKHHQZDED-UHFFFAOYSA-N
XLogP3.54
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[[1-[2-oxo-2-(propan-2-ylamino)ethyl]benzimidazol-2-yl]methyl]benzamide
CID 17029540
N-[[1-[2-(butan-2-ylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide
CID 17029539
N-[2-[1-[2-(butylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide
CID 17030651
N-[3-[1-[2-(butylamino)-2-oxoethyl]benzimidazol-2-yl]propyl]-4-methylbenzamide
CID 17031580
4-chloro-N-[2-[1-[2-(3-ethoxypropylamino)-2-oxoethyl]benzimidazol-2-yl]ethyl]benzamide
CID 17030905
N-[[1-[2-(4-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]benzamide
CID 17029321
propan-2-yl 2-[2-[[(4-chlorobenzoyl)amino]methyl]benzimidazol-1-yl]acetate
CID 17009130
4-chloro-N-[[1-[2-[di(propan-2-yl)amino]-2-oxoethyl]benzimidazol-2-yl]methyl]benzamide
CID 17009109
N-[[1-[2-(4-bromoanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide
CID 17029564
4-chloro-N-[[1-[2-(cyclopentylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]benzamide
CID 17029542
4-chloro-N-[[1-[2-(3-chloroanilino)-2-oxoethyl]benzimidazol-2-yl]methyl]benzamide
CID 17029556
4-chloro-N-[3-(1-octadecylbenzimidazol-2-yl)propyl]benzamide
CID 16984573

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(butylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide?
The IUPAC name of N-[[1-[2-(butylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide (CID 17029537) is N-[[1-[2-(butylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide.
What is the SMILES notation for N-[[1-[2-(butylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide?
The canonical SMILES for N-[[1-[2-(butylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide is CCCCNC(=O)Cn1c(CNC(=O)c2ccc(Cl)cc2)nc2ccccc21.
What is the InChIKey of N-[[1-[2-(butylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide?
The InChIKey is CBTQIGKHHQZDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2/c1-2-3-12-23-20(27)14-26-18-7-5-4-6-17(18)25-19(26)13-24-21(28)15-8-10-16(22)11-9-15/h4-11H,2-3,12-14H2,1H3,(H,23,27)(H,24,28).
What are the key properties of N-[[1-[2-(butylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide?
N-[[1-[2-(butylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide has a molecular weight of 398.89 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(butylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-chlorobenzamide is sourced from PubChem (CID 17029537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).