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

C19H18ClN3O3 — CID 37040476

IUPAC4-chloro-N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]benzamide
SMILESCc1nc2cc(NC(=O)CCCNC(=O)c3ccc(Cl)cc3)ccc2o1
InChIInChI=1S/C19H18ClN3O3/c1-12-22-16-11-15(8-9-17(16)26-12)23-18(24)3-2-10-21-19(25)13-4-6-14(20)7-5-13/h4-9,11H,2-3,10H2,1H3,(H,21,25)(H,23,24)
InChIKeyWLHAAYOGHNELAI-UHFFFAOYSA-N
MW371.82 g/mol
LogP3.94
Rot. Bonds6

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

4-chloro-N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]benzamide (PubChem CID 37040476) has the molecular formula C19H18ClN3O3 and a molecular weight of 371.82 g/mol. Its IUPAC name is 4-chloro-N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]benzamide
PubChem CID37040476
Molecular FormulaC19H18ClN3O3
Molecular Weight371.82 g/mol
Exact Mass371.10
IUPAC Name4-chloro-N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]benzamide
SMILESCc1nc2cc(NC(=O)CCCNC(=O)c3ccc(Cl)cc3)ccc2o1
InChIInChI=1S/C19H18ClN3O3/c1-12-22-16-11-15(8-9-17(16)26-12)23-18(24)3-2-10-21-19(25)13-4-6-14(20)7-5-13/h4-9,11H,2-3,10H2,1H3,(H,21,25)(H,23,24)
InChIKeyWLHAAYOGHNELAI-UHFFFAOYSA-N
XLogP3.94
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 53.94
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

N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]thiophene-2-carboxamide
CID 35626706
3-amino-N-(2-methyl-1,3-benzoxazol-5-yl)propanamide
CID 61276265
4-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-4-oxobutyl]benzamide
CID 7994984
2-amino-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide
CID 61273973
2-(3,4-dichlorophenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)acetamide
CID 34303569
1-(4-chlorophenyl)-N-(2-methyl-1,3-benzoxazol-5-yl)cyclopropane-1-carboxamide
CID 37040333
4-(acetamidomethyl)-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 34304149
2-chloro-N-[3-(3-methylanilino)-3-oxopropyl]-1,3-benzoxazole-5-carboxamide
CID 100787478
4-chloro-2-fluoro-N-(2-methyl-1,3-benzoxazol-5-yl)benzamide
CID 25474421
5,6-dichloro-N-(2-methyl-1,3-benzoxazol-5-yl)pyridine-3-carboxamide
CID 60655081
5-chloro-N-(2-methyl-1,3-benzoxazol-5-yl)-1,3,4-thiadiazole-2-carboxamide
CID 80625344
N-[4-(4-chloroanilino)-4-oxobutyl]-3,4,5-triethoxybenzamide
CID 55862973

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]benzamide?
The IUPAC name of 4-chloro-N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]benzamide (CID 37040476) is 4-chloro-N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]benzamide.
What is the SMILES notation for 4-chloro-N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]benzamide?
The canonical SMILES for 4-chloro-N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]benzamide is Cc1nc2cc(NC(=O)CCCNC(=O)c3ccc(Cl)cc3)ccc2o1.
What is the InChIKey of 4-chloro-N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]benzamide?
The InChIKey is WLHAAYOGHNELAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O3/c1-12-22-16-11-15(8-9-17(16)26-12)23-18(24)3-2-10-21-19(25)13-4-6-14(20)7-5-13/h4-9,11H,2-3,10H2,1H3,(H,21,25)(H,23,24).
What are the key properties of 4-chloro-N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]benzamide?
4-chloro-N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]benzamide has a molecular weight of 371.82 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]benzamide is sourced from PubChem (CID 37040476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).