(4-carbamoylphenyl)methyl 3-amino-2-methylbenzoate

C16H16N2O3 — CID 61321139

IUPAC(4-carbamoylphenyl)methyl 3-amino-2-methylbenzoate
SMILESCc1c(N)cccc1C(=O)OCc1ccc(C(N)=O)cc1
InChIInChI=1S/C16H16N2O3/c1-10-13(3-2-4-14(10)17)16(20)21-9-11-5-7-12(8-6-11)15(18)19/h2-8H,9,17H2,1H3,(H2,18,19)
InChIKeyDVHRGZILPRCCAX-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.03
Rot. Bonds4

About (4-carbamoylphenyl)methyl 3-amino-2-methylbenzoate

(4-carbamoylphenyl)methyl 3-amino-2-methylbenzoate (PubChem CID 61321139) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is (4-carbamoylphenyl)methyl 3-amino-2-methylbenzoate.

Molecular Properties

Compound Name(4-carbamoylphenyl)methyl 3-amino-2-methylbenzoate
PubChem CID61321139
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name(4-carbamoylphenyl)methyl 3-amino-2-methylbenzoate
SMILESCc1c(N)cccc1C(=O)OCc1ccc(C(N)=O)cc1
InChIInChI=1S/C16H16N2O3/c1-10-13(3-2-4-14(10)17)16(20)21-9-11-5-7-12(8-6-11)15(18)19/h2-8H,9,17H2,1H3,(H2,18,19)
InChIKeyDVHRGZILPRCCAX-UHFFFAOYSA-N
XLogP2.03
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)methyl 3-amino-2-methylbenzoate
CID 61308912
(3-chloro-4-fluorophenyl)methyl 3-amino-2-methylbenzoate
CID 103040739
(4-carbamoylphenyl)methyl 2-(methylamino)benzoate
CID 18136279
(3-carbamoylphenyl)methyl 2-aminobenzoate
CID 61322407
2-methoxyethyl 3-amino-2-methylbenzoate
CID 19804739
(4-carbamoylphenyl)methyl 2-[methyl(phenyl)carbamoyl]benzoate
CID 26962039
(4-phenylphenyl)methyl 2,3-dimethylbenzoate
CID 7765271
(4-carbamoylphenyl)methyl 2-benzamidobenzoate
CID 17410103
1,3-thiazol-5-ylmethyl 3-amino-2-methylbenzoate
CID 112643721
[(Z)-[amino-(3-amino-2-methylphenyl)methylidene]amino] 4-[(4-chlorophenoxy)methyl]benzoate
CID 19294106
(4-tert-butylphenyl)methyl 4-carbamoylbenzoate
CID 30799344
5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl 3-amino-2-methylbenzoate
CID 107078611

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl)methyl 3-amino-2-methylbenzoate?
The IUPAC name of (4-carbamoylphenyl)methyl 3-amino-2-methylbenzoate (CID 61321139) is (4-carbamoylphenyl)methyl 3-amino-2-methylbenzoate.
What is the SMILES notation for (4-carbamoylphenyl)methyl 3-amino-2-methylbenzoate?
The canonical SMILES for (4-carbamoylphenyl)methyl 3-amino-2-methylbenzoate is Cc1c(N)cccc1C(=O)OCc1ccc(C(N)=O)cc1.
What is the InChIKey of (4-carbamoylphenyl)methyl 3-amino-2-methylbenzoate?
The InChIKey is DVHRGZILPRCCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-10-13(3-2-4-14(10)17)16(20)21-9-11-5-7-12(8-6-11)15(18)19/h2-8H,9,17H2,1H3,(H2,18,19).
What are the key properties of (4-carbamoylphenyl)methyl 3-amino-2-methylbenzoate?
(4-carbamoylphenyl)methyl 3-amino-2-methylbenzoate has a molecular weight of 284.31 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl)methyl 3-amino-2-methylbenzoate is sourced from PubChem (CID 61321139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).