N-[4-[2-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoylamino]ethyl]phenyl]acetamide

C19H19BrN4O3 — CID 99793928

IUPACN-[4-[2-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoylamino]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCNC(=O)Nc2cc(Br)cc3nc(C)oc23)cc1
InChIInChI=1S/C19H19BrN4O3/c1-11(25)22-15-5-3-13(4-6-15)7-8-21-19(26)24-17-10-14(20)9-16-18(17)27-12(2)23-16/h3-6,9-10H,7-8H2,1-2H3,(H,22,25)(H2,21,24,26)
InChIKeyXHKRQANWMQPSFC-UHFFFAOYSA-N
MW431.29 g/mol
LogP4.22
Rot. Bonds5

About N-[4-[2-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoylamino]ethyl]phenyl]acetamide

N-[4-[2-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoylamino]ethyl]phenyl]acetamide (PubChem CID 99793928) has the molecular formula C19H19BrN4O3 and a molecular weight of 431.29 g/mol. Its IUPAC name is N-[4-[2-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoylamino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoylamino]ethyl]phenyl]acetamide
PubChem CID99793928
Molecular FormulaC19H19BrN4O3
Molecular Weight431.29 g/mol
Exact Mass430.06
IUPAC NameN-[4-[2-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoylamino]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCNC(=O)Nc2cc(Br)cc3nc(C)oc23)cc1
InChIInChI=1S/C19H19BrN4O3/c1-11(25)22-15-5-3-13(4-6-15)7-8-21-19(26)24-17-10-14(20)9-16-18(17)27-12(2)23-16/h3-6,9-10H,7-8H2,1-2H3,(H,22,25)(H2,21,24,26)
InChIKeyXHKRQANWMQPSFC-UHFFFAOYSA-N
XLogP4.22
TPSA96.26 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-bromo-2-methyl-1,3-benzoxazol-7-yl)-2-chloroacetamide
CID 146094446
1-[2-(4-bromophenyl)ethyl]-3-(3,4-dimethylphenyl)urea
CID 108894116
N-[4-[2-[(3-methyl-4-pyridinyl)carbamoylamino]ethyl]phenyl]acetamide
CID 75438227
1-[2-(4-bromophenyl)ethyl]-3-(4-hydroxy-2-methylphenyl)urea
CID 108902269
1-[2-(4-bromophenyl)ethyl]-3-(3-chloro-4-methylphenyl)urea
CID 108902232
1-(4-aminophenyl)-3-[2-(4-bromophenyl)ethyl]urea
CID 108897083
1-(3-bromo-4-methylphenyl)-3-(2-methyl-1,3-benzoxazol-7-yl)urea
CID 110356755
N-[3-[2-(4-methylphenyl)ethylcarbamoylamino]phenyl]acetamide
CID 108884258
N-[4-[2-(4-sulfamoylphenyl)ethylcarbamoylamino]phenyl]acetamide
CID 108989678
1-(4-bromo-2-methylphenyl)-3-[2-(4-fluorophenyl)ethyl]urea
CID 52565167
1-methyl-3-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]urea
CID 115169390
1-[2-(4-methoxyphenyl)ethyl]-3-(4-methylphenyl)urea
CID 727799

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoylamino]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoylamino]ethyl]phenyl]acetamide (CID 99793928) is N-[4-[2-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoylamino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoylamino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoylamino]ethyl]phenyl]acetamide is CC(=O)Nc1ccc(CCNC(=O)Nc2cc(Br)cc3nc(C)oc23)cc1.
What is the InChIKey of N-[4-[2-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoylamino]ethyl]phenyl]acetamide?
The InChIKey is XHKRQANWMQPSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4O3/c1-11(25)22-15-5-3-13(4-6-15)7-8-21-19(26)24-17-10-14(20)9-16-18(17)27-12(2)23-16/h3-6,9-10H,7-8H2,1-2H3,(H,22,25)(H2,21,24,26).
What are the key properties of N-[4-[2-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoylamino]ethyl]phenyl]acetamide?
N-[4-[2-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoylamino]ethyl]phenyl]acetamide has a molecular weight of 431.29 g/mol, XLogP of 4.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(5-bromo-2-methyl-1,3-benzoxazol-7-yl)carbamoylamino]ethyl]phenyl]acetamide is sourced from PubChem (CID 99793928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).