N-[2-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride

C20H23ClF3N3O2 — CID 120605180

IUPACN-[2-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
SMILESCc1ccc(CCC(=O)NCC(=O)Nc2cc(CN)cc(C(F)(F)F)c2)cc1.Cl
InChIInChI=1S/C20H22F3N3O2.ClH/c1-13-2-4-14(5-3-13)6-7-18(27)25-12-19(28)26-17-9-15(11-24)8-16(10-17)20(21,22)23;/h2-5,8-10H,6-7,11-12,24H2,1H3,(H,25,27)(H,26,28);1H
InChIKeyJRLGMHATLUKWCP-UHFFFAOYSA-N
MW429.87 g/mol
LogP3.58
Rot. Bonds7

About N-[2-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride

N-[2-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride (PubChem CID 120605180) has the molecular formula C20H23ClF3N3O2 and a molecular weight of 429.87 g/mol. Its IUPAC name is N-[2-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
PubChem CID120605180
Molecular FormulaC20H23ClF3N3O2
Molecular Weight429.87 g/mol
Exact Mass429.14
IUPAC NameN-[2-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
SMILESCc1ccc(CCC(=O)NCC(=O)Nc2cc(CN)cc(C(F)(F)F)c2)cc1.Cl
InChIInChI=1S/C20H22F3N3O2.ClH/c1-13-2-4-14(5-3-13)6-7-18(27)25-12-19(28)26-17-9-15(11-24)8-16(10-17)20(21,22)23;/h2-5,8-10H,6-7,11-12,24H2,1H3,(H,25,27)(H,26,28);1H
InChIKeyJRLGMHATLUKWCP-UHFFFAOYSA-N
XLogP3.58
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.87
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]-3-cyclopentylpropanamide;hydrochloride
CID 120604730
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 120605235
N-(2-acetamidoethyl)-N'-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]butanediamide;hydrochloride
CID 120605296
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 120605696
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-methylphenyl)oxane-4-carboxamide;hydrochloride
CID 120604864
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2,6-dimethylanilino)acetamide
CID 120604571
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(5-chlorothiophen-2-yl)propanamide;hydrochloride
CID 120604898
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenoxy)propanamide;hydrochloride
CID 120604652
N-[2-[(3-amino-2-methylpropyl)amino]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
CID 119997514
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]pent-4-enamide
CID 120604945
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-N',N'-diethylbutanediamide
CID 120604853
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(2,6-dimethylphenoxy)acetamide
CID 120605363

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride?
The IUPAC name of N-[2-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride (CID 120605180) is N-[2-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride.
What is the SMILES notation for N-[2-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride?
The canonical SMILES for N-[2-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride is Cc1ccc(CCC(=O)NCC(=O)Nc2cc(CN)cc(C(F)(F)F)c2)cc1.Cl.
What is the InChIKey of N-[2-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride?
The InChIKey is JRLGMHATLUKWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2.ClH/c1-13-2-4-14(5-3-13)6-7-18(27)25-12-19(28)26-17-9-15(11-24)8-16(10-17)20(21,22)23;/h2-5,8-10H,6-7,11-12,24H2,1H3,(H,25,27)(H,26,28);1H.
What are the key properties of N-[2-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride?
N-[2-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride has a molecular weight of 429.87 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride is sourced from PubChem (CID 120605180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).