3-amino-7-methoxy-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide

C24H23N5O4 — CID 66721663

IUPAC3-amino-7-methoxy-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2cccc(CNC(=O)Nc3ccc(C)cc3)c2)c2c(N)noc12
InChIInChI=1S/C24H23N5O4/c1-14-6-8-16(9-7-14)28-24(31)26-13-15-4-3-5-17(12-15)27-23(30)18-10-11-19(32-2)21-20(18)22(25)29-33-21/h3-12H,13H2,1-2H3,(H2,25,29)(H,27,30)(H2,26,28,31)
InChIKeySDGMJNOVJUZQGX-UHFFFAOYSA-N
MW445.48 g/mol
LogP4.30
Rot. Bonds6

About 3-amino-7-methoxy-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide

3-amino-7-methoxy-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide (PubChem CID 66721663) has the molecular formula C24H23N5O4 and a molecular weight of 445.48 g/mol. Its IUPAC name is 3-amino-7-methoxy-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name3-amino-7-methoxy-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide
PubChem CID66721663
Molecular FormulaC24H23N5O4
Molecular Weight445.48 g/mol
Exact Mass445.18
IUPAC Name3-amino-7-methoxy-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide
SMILESCOc1ccc(C(=O)Nc2cccc(CNC(=O)Nc3ccc(C)cc3)c2)c2c(N)noc12
InChIInChI=1S/C24H23N5O4/c1-14-6-8-16(9-7-14)28-24(31)26-13-15-4-3-5-17(12-15)27-23(30)18-10-11-19(32-2)21-20(18)22(25)29-33-21/h3-12H,13H2,1-2H3,(H2,25,29)(H,27,30)(H2,26,28,31)
InChIKeySDGMJNOVJUZQGX-UHFFFAOYSA-N
XLogP4.30
TPSA131.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-amino-7-methoxy-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide
CID 25174826
3-amino-N-[3-[[(4-chlorophenyl)carbamoylamino]methyl]phenyl]-1-methylindazole-4-carboxamide
CID 25175324
3-amino-N-[3-[(cyclopentylcarbamoylamino)methyl]phenyl]-1,2-benzoxazole-4-carboxamide
CID 25175649
3-amino-1-methyl-N-[3-[[[4-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenyl]indazole-4-carboxamide
CID 25175157
1-(3-aminophenyl)-3-[(3-methylphenyl)methyl]urea
CID 54944882
2-[3-[(3-methoxy-4-propan-2-yloxyphenyl)methylcarbamoylamino]phenyl]acetamide
CID 118795841
1-(4-methylphenyl)-3-[[3-(4-methylphenyl)phenyl]methyl]urea
CID 146076602
1-[(5-amino-2-methoxyphenyl)methyl]-3-(4-methylphenyl)urea
CID 61014070
1-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]urea
CID 3785527
5-amino-2-methoxy-N-[(3-methylphenyl)methyl]benzamide
CID 61103300
N-[4-[(3-methylphenyl)methylcarbamoylamino]phenyl]acetamide
CID 108898073
N-[3-[(3,4-dimethoxyphenyl)methylcarbamoylamino]phenyl]acetamide
CID 38167581

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-methoxy-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide?
The IUPAC name of 3-amino-7-methoxy-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide (CID 66721663) is 3-amino-7-methoxy-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide.
What is the SMILES notation for 3-amino-7-methoxy-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide?
The canonical SMILES for 3-amino-7-methoxy-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide is COc1ccc(C(=O)Nc2cccc(CNC(=O)Nc3ccc(C)cc3)c2)c2c(N)noc12.
What is the InChIKey of 3-amino-7-methoxy-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide?
The InChIKey is SDGMJNOVJUZQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O4/c1-14-6-8-16(9-7-14)28-24(31)26-13-15-4-3-5-17(12-15)27-23(30)18-10-11-19(32-2)21-20(18)22(25)29-33-21/h3-12H,13H2,1-2H3,(H2,25,29)(H,27,30)(H2,26,28,31).
What are the key properties of 3-amino-7-methoxy-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide?
3-amino-7-methoxy-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide has a molecular weight of 445.48 g/mol, XLogP of 4.30, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-methoxy-N-[3-[[(4-methylphenyl)carbamoylamino]methyl]phenyl]-1,2-benzoxazole-4-carboxamide is sourced from PubChem (CID 66721663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).