methyl 3-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]propanoate;hydrochloride

C18H21ClN2O3 — CID 22362448

IUPACmethyl 3-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]propanoate;hydrochloride
SMILESCOC(=O)CCc1ccc(NC(=O)c2ccc(CN)cc2)cc1.Cl
InChIInChI=1S/C18H20N2O3.ClH/c1-23-17(21)11-6-13-4-9-16(10-5-13)20-18(22)15-7-2-14(12-19)3-8-15;/h2-5,7-10H,6,11-12,19H2,1H3,(H,20,22);1H
InChIKeyYFCBRDCUAUPYKI-UHFFFAOYSA-N
MW348.83 g/mol
LogP2.92
Rot. Bonds6

About methyl 3-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]propanoate;hydrochloride

methyl 3-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]propanoate;hydrochloride (PubChem CID 22362448) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is methyl 3-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]propanoate;hydrochloride
PubChem CID22362448
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Namemethyl 3-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]propanoate;hydrochloride
SMILESCOC(=O)CCc1ccc(NC(=O)c2ccc(CN)cc2)cc1.Cl
InChIInChI=1S/C18H20N2O3.ClH/c1-23-17(21)11-6-13-4-9-16(10-5-13)20-18(22)15-7-2-14(12-19)3-8-15;/h2-5,7-10H,6,11-12,19H2,1H3,(H,20,22);1H
InChIKeyYFCBRDCUAUPYKI-UHFFFAOYSA-N
XLogP2.92
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;hydrochloride
CID 141060915
4-(aminomethyl)-N-(4-aminophenyl)benzamide
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[4-[(4-methylphenyl)carbamoyl]phenyl] 3-(4-methoxyphenyl)propanoate
CID 19221101
N-[4-(aminomethyl)phenyl]-3,4-dimethoxybenzamide
CID 16793219
4-(aminomethyl)-N-(4-butan-2-yloxyphenyl)benzamide;hydrochloride
CID 119298184
N-[4-(2-aminoethyl)phenyl]-4-methylbenzamide
CID 28754500
4-(aminomethyl)-N-[4-(3-methylbutanoylamino)phenyl]benzamide
CID 119278741
4-(aminomethyl)-N-pyridin-4-ylbenzamide
CID 16771252
4-(aminomethyl)-N-(4-ethenylphenyl)benzamide
CID 166434633
4-(aminomethyl)-N-(3-methoxyphenyl)benzamide
CID 16796099
4-(aminomethyl)-N-(4-butan-2-ylphenyl)benzamide
CID 43702118
4-(aminomethyl)-N-(4-bromo-3-methoxyphenyl)benzamide
CID 81424344

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]propanoate;hydrochloride?
The IUPAC name of methyl 3-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]propanoate;hydrochloride (CID 22362448) is methyl 3-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]propanoate;hydrochloride.
What is the SMILES notation for methyl 3-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]propanoate;hydrochloride?
The canonical SMILES for methyl 3-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]propanoate;hydrochloride is COC(=O)CCc1ccc(NC(=O)c2ccc(CN)cc2)cc1.Cl.
What is the InChIKey of methyl 3-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]propanoate;hydrochloride?
The InChIKey is YFCBRDCUAUPYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3.ClH/c1-23-17(21)11-6-13-4-9-16(10-5-13)20-18(22)15-7-2-14(12-19)3-8-15;/h2-5,7-10H,6,11-12,19H2,1H3,(H,20,22);1H.
What are the key properties of methyl 3-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]propanoate;hydrochloride?
methyl 3-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]propanoate;hydrochloride has a molecular weight of 348.83 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[4-(aminomethyl)benzoyl]amino]phenyl]propanoate;hydrochloride is sourced from PubChem (CID 22362448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).