(3-carbamoylphenyl)methyl 2,4-diaminobenzoate

C15H15N3O3 — CID 61321979

IUPAC(3-carbamoylphenyl)methyl 2,4-diaminobenzoate
SMILESNC(=O)c1cccc(COC(=O)c2ccc(N)cc2N)c1
InChIInChI=1S/C15H15N3O3/c16-11-4-5-12(13(17)7-11)15(20)21-8-9-2-1-3-10(6-9)14(18)19/h1-7H,8,16-17H2,(H2,18,19)
InChIKeyOZCOONNKJRBFJK-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.31
Rot. Bonds4

About (3-carbamoylphenyl)methyl 2,4-diaminobenzoate

(3-carbamoylphenyl)methyl 2,4-diaminobenzoate (PubChem CID 61321979) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is (3-carbamoylphenyl)methyl 2,4-diaminobenzoate.

Molecular Properties

Compound Name(3-carbamoylphenyl)methyl 2,4-diaminobenzoate
PubChem CID61321979
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name(3-carbamoylphenyl)methyl 2,4-diaminobenzoate
SMILESNC(=O)c1cccc(COC(=O)c2ccc(N)cc2N)c1
InChIInChI=1S/C15H15N3O3/c16-11-4-5-12(13(17)7-11)15(20)21-8-9-2-1-3-10(6-9)14(18)19/h1-7H,8,16-17H2,(H2,18,19)
InChIKeyOZCOONNKJRBFJK-UHFFFAOYSA-N
XLogP1.31
TPSA121.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3-carbamoylphenyl)methyl 2-aminobenzoate
CID 61322407
(3-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate
CID 55634593
(3-fluorophenyl)methyl 2-amino-4-fluorobenzoate
CID 52562632
(3-carbamoylphenyl)methyl 2-(trifluoromethyl)pyridine-3-carboxylate
CID 86806491
(3-chloro-2-fluorophenyl)methyl 2,4-diaminobenzoate
CID 102858189
(2-cyano-4-pyridinyl)methyl 2,4-diaminobenzoate
CID 63881223
(3-carbamoylphenyl)methyl 2-ethylbutanoate
CID 60562017
3-[(4-amino-2,6-dichlorophenoxy)methyl]benzamide
CID 43351625
(3-bromophenyl)methyl 3-aminobenzoate
CID 60665536
(3-bromophenyl)methyl 2-amino-4-methoxybenzoate
CID 115281028
benzyl 3-aminobenzoate;methanol
CID 142867139
(3-amino-2-methyl-3-oxopropyl) 2,4-diaminobenzoate
CID 61321218

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl)methyl 2,4-diaminobenzoate?
The IUPAC name of (3-carbamoylphenyl)methyl 2,4-diaminobenzoate (CID 61321979) is (3-carbamoylphenyl)methyl 2,4-diaminobenzoate.
What is the SMILES notation for (3-carbamoylphenyl)methyl 2,4-diaminobenzoate?
The canonical SMILES for (3-carbamoylphenyl)methyl 2,4-diaminobenzoate is NC(=O)c1cccc(COC(=O)c2ccc(N)cc2N)c1.
What is the InChIKey of (3-carbamoylphenyl)methyl 2,4-diaminobenzoate?
The InChIKey is OZCOONNKJRBFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c16-11-4-5-12(13(17)7-11)15(20)21-8-9-2-1-3-10(6-9)14(18)19/h1-7H,8,16-17H2,(H2,18,19).
What are the key properties of (3-carbamoylphenyl)methyl 2,4-diaminobenzoate?
(3-carbamoylphenyl)methyl 2,4-diaminobenzoate has a molecular weight of 285.30 g/mol, XLogP of 1.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl)methyl 2,4-diaminobenzoate is sourced from PubChem (CID 61321979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).