N-(diaminomethylidene)-3-(4-methylphenyl)-2-[3-(trifluoromethoxy)phenyl]propanamide;hydrochloride

C18H19ClF3N3O2 — CID 90028122

IUPACN-(diaminomethylidene)-3-(4-methylphenyl)-2-[3-(trifluoromethoxy)phenyl]propanamide;hydrochloride
SMILESCc1ccc(CC(C(=O)N=C(N)N)c2cccc(OC(F)(F)F)c2)cc1.Cl
InChIInChI=1S/C18H18F3N3O2.ClH/c1-11-5-7-12(8-6-11)9-15(16(25)24-17(22)23)13-3-2-4-14(10-13)26-18(19,20)21;/h2-8,10,15H,9H2,1H3,(H4,22,23,24,25);1H
InChIKeyKZGITOWNDUPNMS-UHFFFAOYSA-N
MW401.82 g/mol
LogP3.44
Rot. Bonds5

About N-(diaminomethylidene)-3-(4-methylphenyl)-2-[3-(trifluoromethoxy)phenyl]propanamide;hydrochloride

N-(diaminomethylidene)-3-(4-methylphenyl)-2-[3-(trifluoromethoxy)phenyl]propanamide;hydrochloride (PubChem CID 90028122) has the molecular formula C18H19ClF3N3O2 and a molecular weight of 401.82 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-(4-methylphenyl)-2-[3-(trifluoromethoxy)phenyl]propanamide;hydrochloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-(4-methylphenyl)-2-[3-(trifluoromethoxy)phenyl]propanamide;hydrochloride
PubChem CID90028122
Molecular FormulaC18H19ClF3N3O2
Molecular Weight401.82 g/mol
Exact Mass401.11
IUPAC NameN-(diaminomethylidene)-3-(4-methylphenyl)-2-[3-(trifluoromethoxy)phenyl]propanamide;hydrochloride
SMILESCc1ccc(CC(C(=O)N=C(N)N)c2cccc(OC(F)(F)F)c2)cc1.Cl
InChIInChI=1S/C18H18F3N3O2.ClH/c1-11-5-7-12(8-6-11)9-15(16(25)24-17(22)23)13-3-2-4-14(10-13)26-18(19,20)21;/h2-8,10,15H,9H2,1H3,(H4,22,23,24,25);1H
InChIKeyKZGITOWNDUPNMS-UHFFFAOYSA-N
XLogP3.44
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.82
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(4-chlorophenyl)-N-(diaminomethylidene)-3-(4-methylphenyl)propanamide
CID 90028115
(2S)-N-(diaminomethylidene)-3-(3-methylphenyl)-2-phenylpropanamide
CID 73051408
ethyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171229816
1-amino-1-[3-(trifluoromethoxy)phenyl]propan-2-one
CID 138110122
2-amino-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 107104709
3-amino-3-[3-(trifluoromethoxy)phenyl]propanamide
CID 103694228
methyl (3S)-3-amino-3-[3-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243091
diethyl 2-[3-(trifluoromethoxy)phenyl]propanedioate;2-[3-(trifluoromethoxy)phenyl]propanedioic acid
CID 87554932
ethyl 2-amino-3-hydroxy-3-[3-(trifluoromethoxy)phenyl]propanoate
CID 107104801
[2-hydroxy-1-[3-(trifluoromethoxy)phenyl]ethyl] carbamate
CID 175211548
3-(ethylamino)-3-[3-(trifluoromethoxy)phenyl]propanamide
CID 107105283
2-amino-4-[3-(trifluoromethoxy)phenyl]hexanoic acid
CID 174512632

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-(4-methylphenyl)-2-[3-(trifluoromethoxy)phenyl]propanamide;hydrochloride?
The IUPAC name of N-(diaminomethylidene)-3-(4-methylphenyl)-2-[3-(trifluoromethoxy)phenyl]propanamide;hydrochloride (CID 90028122) is N-(diaminomethylidene)-3-(4-methylphenyl)-2-[3-(trifluoromethoxy)phenyl]propanamide;hydrochloride.
What is the SMILES notation for N-(diaminomethylidene)-3-(4-methylphenyl)-2-[3-(trifluoromethoxy)phenyl]propanamide;hydrochloride?
The canonical SMILES for N-(diaminomethylidene)-3-(4-methylphenyl)-2-[3-(trifluoromethoxy)phenyl]propanamide;hydrochloride is Cc1ccc(CC(C(=O)N=C(N)N)c2cccc(OC(F)(F)F)c2)cc1.Cl.
What is the InChIKey of N-(diaminomethylidene)-3-(4-methylphenyl)-2-[3-(trifluoromethoxy)phenyl]propanamide;hydrochloride?
The InChIKey is KZGITOWNDUPNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O2.ClH/c1-11-5-7-12(8-6-11)9-15(16(25)24-17(22)23)13-3-2-4-14(10-13)26-18(19,20)21;/h2-8,10,15H,9H2,1H3,(H4,22,23,24,25);1H.
What are the key properties of N-(diaminomethylidene)-3-(4-methylphenyl)-2-[3-(trifluoromethoxy)phenyl]propanamide;hydrochloride?
N-(diaminomethylidene)-3-(4-methylphenyl)-2-[3-(trifluoromethoxy)phenyl]propanamide;hydrochloride has a molecular weight of 401.82 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-(4-methylphenyl)-2-[3-(trifluoromethoxy)phenyl]propanamide;hydrochloride is sourced from PubChem (CID 90028122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).