N-(2-acetamidoethyl)-N'-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]butanediamide;hydrochloride

C16H22ClF3N4O3 — CID 120605296

IUPACN-(2-acetamidoethyl)-N'-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]butanediamide;hydrochloride
SMILESCC(=O)NCCNC(=O)CCC(=O)Nc1cc(CN)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C16H21F3N4O3.ClH/c1-10(24)21-4-5-22-14(25)2-3-15(26)23-13-7-11(9-20)6-12(8-13)16(17,18)19;/h6-8H,2-5,9,20H2,1H3,(H,21,24)(H,22,25)(H,23,26);1H
InChIKeyJICZGINXUNSUES-UHFFFAOYSA-N
MW410.82 g/mol
LogP1.56
Rot. Bonds8

About N-(2-acetamidoethyl)-N'-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]butanediamide;hydrochloride

N-(2-acetamidoethyl)-N'-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]butanediamide;hydrochloride (PubChem CID 120605296) has the molecular formula C16H22ClF3N4O3 and a molecular weight of 410.82 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-N'-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]butanediamide;hydrochloride.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-N'-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]butanediamide;hydrochloride
PubChem CID120605296
Molecular FormulaC16H22ClF3N4O3
Molecular Weight410.82 g/mol
Exact Mass410.13
IUPAC NameN-(2-acetamidoethyl)-N'-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]butanediamide;hydrochloride
SMILESCC(=O)NCCNC(=O)CCC(=O)Nc1cc(CN)cc(C(F)(F)F)c1.Cl
InChIInChI=1S/C16H21F3N4O3.ClH/c1-10(24)21-4-5-22-14(25)2-3-15(26)23-13-7-11(9-20)6-12(8-13)16(17,18)19;/h6-8H,2-5,9,20H2,1H3,(H,21,24)(H,22,25)(H,23,26);1H
InChIKeyJICZGINXUNSUES-UHFFFAOYSA-N
XLogP1.56
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.82
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 120605696
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-N',N'-diethylbutanediamide
CID 120604853
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]pent-4-enamide
CID 120604945
N-[2-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]-3-(4-methylphenyl)propanamide;hydrochloride
CID 120605180
2-[acetyl(methyl)amino]-N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]acetamide
CID 120605357
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(diethylsulfamoyl)acetamide;hydrochloride
CID 120605606
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(5-chlorothiophen-2-yl)propanamide;hydrochloride
CID 120604898
N-[2-[3-(aminomethyl)-5-(trifluoromethyl)anilino]-2-oxoethyl]-3-cyclopentylpropanamide;hydrochloride
CID 120604730
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(4-methoxyphenoxy)propanamide;hydrochloride
CID 120604652
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(4-ethylpiperazin-1-yl)propanamide
CID 120605625
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(3,4-dimethoxyphenyl)propanamide
CID 120605235
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(triazol-1-yl)propanamide;hydrochloride
CID 120604640

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-N'-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]butanediamide;hydrochloride?
The IUPAC name of N-(2-acetamidoethyl)-N'-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]butanediamide;hydrochloride (CID 120605296) is N-(2-acetamidoethyl)-N'-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]butanediamide;hydrochloride.
What is the SMILES notation for N-(2-acetamidoethyl)-N'-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]butanediamide;hydrochloride?
The canonical SMILES for N-(2-acetamidoethyl)-N'-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]butanediamide;hydrochloride is CC(=O)NCCNC(=O)CCC(=O)Nc1cc(CN)cc(C(F)(F)F)c1.Cl.
What is the InChIKey of N-(2-acetamidoethyl)-N'-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]butanediamide;hydrochloride?
The InChIKey is JICZGINXUNSUES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N4O3.ClH/c1-10(24)21-4-5-22-14(25)2-3-15(26)23-13-7-11(9-20)6-12(8-13)16(17,18)19;/h6-8H,2-5,9,20H2,1H3,(H,21,24)(H,22,25)(H,23,26);1H.
What are the key properties of N-(2-acetamidoethyl)-N'-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]butanediamide;hydrochloride?
N-(2-acetamidoethyl)-N'-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]butanediamide;hydrochloride has a molecular weight of 410.82 g/mol, XLogP of 1.56, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-N'-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]butanediamide;hydrochloride is sourced from PubChem (CID 120605296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).