N-[N-(3,5-dimethylphenyl)-C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]carbonimidoyl]-3-methylbenzamide

C28H31FN4O — CID 135951085

IUPACN-[N-(3,5-dimethylphenyl)-C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]carbonimidoyl]-3-methylbenzamide
SMILESCc1cc(C)cc(/N=C(\NC(=O)c2cccc(C)c2)N2CCN(Cc3ccccc3F)CC2)c1
InChIInChI=1S/C28H31FN4O/c1-20-7-6-9-23(16-20)27(34)31-28(30-25-17-21(2)15-22(3)18-25)33-13-11-32(12-14-33)19-24-8-4-5-10-26(24)29/h4-10,15-18H,11-14,19H2,1-3H3,(H,30,31,34)
InChIKeyKGRVYCOCXYAIRI-UHFFFAOYSA-N
MW458.58 g/mol
LogP4.99
Rot. Bonds4

About N-[N-(3,5-dimethylphenyl)-C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]carbonimidoyl]-3-methylbenzamide

N-[N-(3,5-dimethylphenyl)-C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]carbonimidoyl]-3-methylbenzamide (PubChem CID 135951085) has the molecular formula C28H31FN4O and a molecular weight of 458.58 g/mol. Its IUPAC name is N-[N-(3,5-dimethylphenyl)-C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]carbonimidoyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[N-(3,5-dimethylphenyl)-C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]carbonimidoyl]-3-methylbenzamide
PubChem CID135951085
Molecular FormulaC28H31FN4O
Molecular Weight458.58 g/mol
Exact Mass458.25
IUPAC NameN-[N-(3,5-dimethylphenyl)-C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]carbonimidoyl]-3-methylbenzamide
SMILESCc1cc(C)cc(/N=C(\NC(=O)c2cccc(C)c2)N2CCN(Cc3ccccc3F)CC2)c1
InChIInChI=1S/C28H31FN4O/c1-20-7-6-9-23(16-20)27(34)31-28(30-25-17-21(2)15-22(3)18-25)33-13-11-32(12-14-33)19-24-8-4-5-10-26(24)29/h4-10,15-18H,11-14,19H2,1-3H3,(H,30,31,34)
InChIKeyKGRVYCOCXYAIRI-UHFFFAOYSA-N
XLogP4.99
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.58
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-fluoro-N-[C-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]-N-phenylcarbonimidoyl]benzamide
CID 135951158
4-fluoro-N-[C-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(3-methylphenyl)carbonimidoyl]benzamide
CID 135951152
2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoacetic acid
CID 82122743
N,4-bis[(2-fluorophenyl)methyl]piperazine-1-carboxamide
CID 27534923
N-[3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-2,2-dimethylpropanamide
CID 30476118
[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-(2,4-dimethylphenyl)methanone
CID 19292997
(E)-3-(2-fluorophenyl)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 9105628
[2-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]-(4-methylphenyl)methanone
CID 19327460
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone
CID 43047826
3-methyl-N-[2-oxo-2-[[2-(pyrrolidin-1-ylmethyl)phenyl]methylamino]ethyl]benzamide
CID 9142669
N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-methylbenzamide
CID 111520307
(3,5-dichlorophenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 27756291

Frequently Asked Questions

What is the IUPAC name of N-[N-(3,5-dimethylphenyl)-C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]carbonimidoyl]-3-methylbenzamide?
The IUPAC name of N-[N-(3,5-dimethylphenyl)-C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]carbonimidoyl]-3-methylbenzamide (CID 135951085) is N-[N-(3,5-dimethylphenyl)-C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]carbonimidoyl]-3-methylbenzamide.
What is the SMILES notation for N-[N-(3,5-dimethylphenyl)-C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]carbonimidoyl]-3-methylbenzamide?
The canonical SMILES for N-[N-(3,5-dimethylphenyl)-C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]carbonimidoyl]-3-methylbenzamide is Cc1cc(C)cc(/N=C(\NC(=O)c2cccc(C)c2)N2CCN(Cc3ccccc3F)CC2)c1.
What is the InChIKey of N-[N-(3,5-dimethylphenyl)-C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]carbonimidoyl]-3-methylbenzamide?
The InChIKey is KGRVYCOCXYAIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O/c1-20-7-6-9-23(16-20)27(34)31-28(30-25-17-21(2)15-22(3)18-25)33-13-11-32(12-14-33)19-24-8-4-5-10-26(24)29/h4-10,15-18H,11-14,19H2,1-3H3,(H,30,31,34).
What are the key properties of N-[N-(3,5-dimethylphenyl)-C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]carbonimidoyl]-3-methylbenzamide?
N-[N-(3,5-dimethylphenyl)-C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]carbonimidoyl]-3-methylbenzamide has a molecular weight of 458.58 g/mol, XLogP of 4.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(3,5-dimethylphenyl)-C-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]carbonimidoyl]-3-methylbenzamide is sourced from PubChem (CID 135951085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).