N-(2-aminophenyl)-4-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]benzamide

C21H17ClN4O2 — CID 10111144

IUPACN-(2-aminophenyl)-4-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C21H17ClN4O2/c22-15-9-10-19-18(11-15)26-21(28-19)24-12-13-5-7-14(8-6-13)20(27)25-17-4-2-1-3-16(17)23/h1-11H,12,23H2,(H,24,26)(H,25,27)
InChIKeyCTDCQJLZGINRKT-UHFFFAOYSA-N
MW392.85 g/mol
LogP4.93
Rot. Bonds5

About N-(2-aminophenyl)-4-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]benzamide

N-(2-aminophenyl)-4-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]benzamide (PubChem CID 10111144) has the molecular formula C21H17ClN4O2 and a molecular weight of 392.85 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]benzamide
PubChem CID10111144
Molecular FormulaC21H17ClN4O2
Molecular Weight392.85 g/mol
Exact Mass392.10
IUPAC NameN-(2-aminophenyl)-4-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]benzamide
SMILESNc1ccccc1NC(=O)c1ccc(CNc2nc3cc(Cl)ccc3o2)cc1
InChIInChI=1S/C21H17ClN4O2/c22-15-9-10-19-18(11-15)26-21(28-19)24-12-13-5-7-14(8-6-13)20(27)25-17-4-2-1-3-16(17)23/h1-11H,12,23H2,(H,24,26)(H,25,27)
InChIKeyCTDCQJLZGINRKT-UHFFFAOYSA-N
XLogP4.93
TPSA93.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 54.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-[(4-methoxyphenyl)amino]propan-2-yl]propanamide
CID 11155973
N~2~-1,3-Benzoxazol-2-YL-3-cyclohexyl-N-{2-[(4-methoxyphenyl)amino]ethyl}-L-alaninamide
CID 6420159
(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11178623
(2S)-2-[(6-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11224927
(2S)-3-cyclohexyl-2-[(6-fluoro-1,3-benzoxazol-2-yl)amino]-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11247716
(2S)-2-[(5-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11294094
(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydro-1H-indol-1-yl)propan-2-yl]propanamide
CID 11294227
(2S)-3-cyclohexyl-2-[(5-fluoro-1,3-benzoxazol-2-yl)amino]-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11305296
(S)-2-(Benzooxazol-2-ylamino)-3-cyclohexyl-N-[2-(5-fluoro-2,3-dihydro-indol-1-yl)-ethyl]-propionamide
CID 11316876
(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,2-dimethyl-2,3-dihydro-1H-indol-1-yl)propan-2-yl]propanamide
CID 11353015
(2S)-2-(1,3-benzoxazol-2-ylamino)-3-cyclohexyl-N-{2-[(4-fluorophenyl)amino]ethyl}propanamide
CID 11396148
(2S)-2-[(7-chloro-1,3-benzoxazol-2-yl)amino]-3-cyclohexyl-N-[(2S)-1-(5-fluoro-2,3-dihydro-1H-indol-1-yl)propan-2-yl]propanamide
CID 11409407

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]benzamide (CID 10111144) is N-(2-aminophenyl)-4-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]benzamide is Nc1ccccc1NC(=O)c1ccc(CNc2nc3cc(Cl)ccc3o2)cc1.
What is the InChIKey of N-(2-aminophenyl)-4-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]benzamide?
The InChIKey is CTDCQJLZGINRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O2/c22-15-9-10-19-18(11-15)26-21(28-19)24-12-13-5-7-14(8-6-13)20(27)25-17-4-2-1-3-16(17)23/h1-11H,12,23H2,(H,24,26)(H,25,27).
What are the key properties of N-(2-aminophenyl)-4-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]benzamide?
N-(2-aminophenyl)-4-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]benzamide has a molecular weight of 392.85 g/mol, XLogP of 4.93, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[(5-chloro-1,3-benzoxazol-2-yl)amino]methyl]benzamide is sourced from PubChem (CID 10111144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).