methyl 3-[[4-(aminomethyl)benzoyl]amino]-4-propan-2-yloxybenzoate

C19H22N2O4 — CID 119303142

IUPACmethyl 3-[[4-(aminomethyl)benzoyl]amino]-4-propan-2-yloxybenzoate
SMILESCOC(=O)c1ccc(OC(C)C)c(NC(=O)c2ccc(CN)cc2)c1
InChIInChI=1S/C19H22N2O4/c1-12(2)25-17-9-8-15(19(23)24-3)10-16(17)21-18(22)14-6-4-13(11-20)5-7-14/h4-10,12H,11,20H2,1-3H3,(H,21,22)
InChIKeySSMVLPVVYSTTNO-UHFFFAOYSA-N
MW342.40 g/mol
LogP2.97
Rot. Bonds6

About methyl 3-[[4-(aminomethyl)benzoyl]amino]-4-propan-2-yloxybenzoate

methyl 3-[[4-(aminomethyl)benzoyl]amino]-4-propan-2-yloxybenzoate (PubChem CID 119303142) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl 3-[[4-(aminomethyl)benzoyl]amino]-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-(aminomethyl)benzoyl]amino]-4-propan-2-yloxybenzoate
PubChem CID119303142
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Namemethyl 3-[[4-(aminomethyl)benzoyl]amino]-4-propan-2-yloxybenzoate
SMILESCOC(=O)c1ccc(OC(C)C)c(NC(=O)c2ccc(CN)cc2)c1
InChIInChI=1S/C19H22N2O4/c1-12(2)25-17-9-8-15(19(23)24-3)10-16(17)21-18(22)14-6-4-13(11-20)5-7-14/h4-10,12H,11,20H2,1-3H3,(H,21,22)
InChIKeySSMVLPVVYSTTNO-UHFFFAOYSA-N
XLogP2.97
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(aminomethyl)-4-propan-2-yloxybenzoate;hydrochloride
CID 170919107
4-(aminomethyl)-N-[1-(3-methoxy-4-propan-2-yloxyphenyl)ethyl]benzamide
CID 119288200
methyl 3-[[3-(dimethylamino)propyl-methylcarbamoyl]amino]-4-propan-2-yloxybenzoate
CID 75449805
methyl 4-[[2-hydroxy-4-[(4-methylbenzoyl)amino]-3-propan-2-yloxybenzoyl]amino]-3-propan-2-yloxybenzoate
CID 121356673
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062
methyl 3-[[benzyl(propyl)carbamoyl]amino]-4-propan-2-yloxybenzoate
CID 60602791
methyl 4-(aminomethyl)benzoate;molecular hydrogen
CID 143345470
N-[4-(aminomethyl)phenyl]-3,4-dimethoxybenzamide
CID 16793219
4-(aminomethyl)-N-(2-butoxy-5-methoxyphenyl)benzamide;hydrochloride
CID 119284799
1-N-phenyl-4-N-(2-propan-2-yloxyphenyl)benzene-1,4-dicarboxamide
CID 109049242
1-N-(3-methylphenyl)-4-N-(2-propan-2-yloxyphenyl)benzene-1,4-dicarboxamide
CID 109049370
1-N-(2-methoxyethyl)-4-N-(2-propan-2-yloxyphenyl)benzene-1,4-dicarboxamide
CID 109045189

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-(aminomethyl)benzoyl]amino]-4-propan-2-yloxybenzoate?
The IUPAC name of methyl 3-[[4-(aminomethyl)benzoyl]amino]-4-propan-2-yloxybenzoate (CID 119303142) is methyl 3-[[4-(aminomethyl)benzoyl]amino]-4-propan-2-yloxybenzoate.
What is the SMILES notation for methyl 3-[[4-(aminomethyl)benzoyl]amino]-4-propan-2-yloxybenzoate?
The canonical SMILES for methyl 3-[[4-(aminomethyl)benzoyl]amino]-4-propan-2-yloxybenzoate is COC(=O)c1ccc(OC(C)C)c(NC(=O)c2ccc(CN)cc2)c1.
What is the InChIKey of methyl 3-[[4-(aminomethyl)benzoyl]amino]-4-propan-2-yloxybenzoate?
The InChIKey is SSMVLPVVYSTTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-12(2)25-17-9-8-15(19(23)24-3)10-16(17)21-18(22)14-6-4-13(11-20)5-7-14/h4-10,12H,11,20H2,1-3H3,(H,21,22).
What are the key properties of methyl 3-[[4-(aminomethyl)benzoyl]amino]-4-propan-2-yloxybenzoate?
methyl 3-[[4-(aminomethyl)benzoyl]amino]-4-propan-2-yloxybenzoate has a molecular weight of 342.40 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-(aminomethyl)benzoyl]amino]-4-propan-2-yloxybenzoate is sourced from PubChem (CID 119303142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).