2-chloro-N-[3-(3-methylanilino)-3-oxopropyl]-1,3-benzoxazole-5-carboxamide

C18H16ClN3O3 — CID 100787478

IUPAC2-chloro-N-[3-(3-methylanilino)-3-oxopropyl]-1,3-benzoxazole-5-carboxamide
SMILESCc1cccc(NC(=O)CCNC(=O)c2ccc3oc(Cl)nc3c2)c1
InChIInChI=1S/C18H16ClN3O3/c1-11-3-2-4-13(9-11)21-16(23)7-8-20-17(24)12-5-6-15-14(10-12)22-18(19)25-15/h2-6,9-10H,7-8H2,1H3,(H,20,24)(H,21,23)
InChIKeySRXQUWRJAKKSGV-UHFFFAOYSA-N
MW357.80 g/mol
LogP3.55
Rot. Bonds5

About 2-chloro-N-[3-(3-methylanilino)-3-oxopropyl]-1,3-benzoxazole-5-carboxamide

2-chloro-N-[3-(3-methylanilino)-3-oxopropyl]-1,3-benzoxazole-5-carboxamide (PubChem CID 100787478) has the molecular formula C18H16ClN3O3 and a molecular weight of 357.80 g/mol. Its IUPAC name is 2-chloro-N-[3-(3-methylanilino)-3-oxopropyl]-1,3-benzoxazole-5-carboxamide.

Molecular Properties

Compound Name2-chloro-N-[3-(3-methylanilino)-3-oxopropyl]-1,3-benzoxazole-5-carboxamide
PubChem CID100787478
Molecular FormulaC18H16ClN3O3
Molecular Weight357.80 g/mol
Exact Mass357.09
IUPAC Name2-chloro-N-[3-(3-methylanilino)-3-oxopropyl]-1,3-benzoxazole-5-carboxamide
SMILESCc1cccc(NC(=O)CCNC(=O)c2ccc3oc(Cl)nc3c2)c1
InChIInChI=1S/C18H16ClN3O3/c1-11-3-2-4-13(9-11)21-16(23)7-8-20-17(24)12-5-6-15-14(10-12)22-18(19)25-15/h2-6,9-10H,7-8H2,1H3,(H,20,24)(H,21,23)
InChIKeySRXQUWRJAKKSGV-UHFFFAOYSA-N
XLogP3.55
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.80
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-(2-methoxyethyl)-1,3-benzoxazole-5-carboxamide
CID 100786779
3-methoxy-N-[3-(3-methylanilino)-3-oxopropyl]benzamide
CID 17226085
4-chloro-N-[4-[(2-methyl-1,3-benzoxazol-5-yl)amino]-4-oxobutyl]benzamide
CID 37040476
3-acetamido-N-(3-methylphenyl)propanamide
CID 47097671
N-[3-(3-methylanilino)-3-oxopropyl]-1,2-oxazole-5-carboxamide
CID 131915937
2-chloro-N-(pyridin-4-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 100787102
2-chloro-N-[3-(4-fluoro-3-methylanilino)-3-oxopropyl]-1,3-benzothiazole-5-carboxamide
CID 100787512
2-chloro-N-(furan-2-ylmethyl)-1,3-benzoxazole-5-carboxamide
CID 100786930
6-methyl-N-[3-(3-methylanilino)-3-oxopropyl]-2,3-dihydro-1,4-dioxine-5-carboxamide
CID 131935086
3-chloro-N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 772080
2-chloro-N-[(1-methylpyrrol-2-yl)methyl]-1,3-benzoxazole-5-carboxamide
CID 100787891
4-chloro-N-[3-[3-(2-methyl-1,3-thiazol-4-yl)anilino]-3-oxopropyl]benzamide
CID 30858687

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-(3-methylanilino)-3-oxopropyl]-1,3-benzoxazole-5-carboxamide?
The IUPAC name of 2-chloro-N-[3-(3-methylanilino)-3-oxopropyl]-1,3-benzoxazole-5-carboxamide (CID 100787478) is 2-chloro-N-[3-(3-methylanilino)-3-oxopropyl]-1,3-benzoxazole-5-carboxamide.
What is the SMILES notation for 2-chloro-N-[3-(3-methylanilino)-3-oxopropyl]-1,3-benzoxazole-5-carboxamide?
The canonical SMILES for 2-chloro-N-[3-(3-methylanilino)-3-oxopropyl]-1,3-benzoxazole-5-carboxamide is Cc1cccc(NC(=O)CCNC(=O)c2ccc3oc(Cl)nc3c2)c1.
What is the InChIKey of 2-chloro-N-[3-(3-methylanilino)-3-oxopropyl]-1,3-benzoxazole-5-carboxamide?
The InChIKey is SRXQUWRJAKKSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O3/c1-11-3-2-4-13(9-11)21-16(23)7-8-20-17(24)12-5-6-15-14(10-12)22-18(19)25-15/h2-6,9-10H,7-8H2,1H3,(H,20,24)(H,21,23).
What are the key properties of 2-chloro-N-[3-(3-methylanilino)-3-oxopropyl]-1,3-benzoxazole-5-carboxamide?
2-chloro-N-[3-(3-methylanilino)-3-oxopropyl]-1,3-benzoxazole-5-carboxamide has a molecular weight of 357.80 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-(3-methylanilino)-3-oxopropyl]-1,3-benzoxazole-5-carboxamide is sourced from PubChem (CID 100787478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).