1-[3-[N-(2,4-dichloro-6-methylphenyl)-C-(4-fluorophenyl)carbonimidoyl]-1,3-diazinan-1-yl]-N-(2,6-dimethylphenyl)-1-phenylmethanimine

C33H31Cl2FN4 — CID 138631073

IUPAC1-[3-[N-(2,4-dichloro-6-methylphenyl)-C-(4-fluorophenyl)carbonimidoyl]-1,3-diazinan-1-yl]-N-(2,6-dimethylphenyl)-1-phenylmethanimine
SMILESCc1cccc(C)c1/N=C(\c1ccccc1)N1CCCN(/C(=N/c2c(C)cc(Cl)cc2Cl)c2ccc(F)cc2)C1
InChIInChI=1S/C33H31Cl2FN4/c1-22-9-7-10-23(2)30(22)37-32(25-11-5-4-6-12-25)39-17-8-18-40(21-39)33(26-13-15-28(36)16-14-26)38-31-24(3)19-27(34)20-29(31)35/h4-7,9-16,19-20H,8,17-18,21H2,1-3H3/b37-32+,38-33+
InChIKeyRDLHNAMWVRMALZ-VGWJSVSZSA-N
MW573.54 g/mol
LogP8.88
Rot. Bonds4

About 1-[3-[N-(2,4-dichloro-6-methylphenyl)-C-(4-fluorophenyl)carbonimidoyl]-1,3-diazinan-1-yl]-N-(2,6-dimethylphenyl)-1-phenylmethanimine

1-[3-[N-(2,4-dichloro-6-methylphenyl)-C-(4-fluorophenyl)carbonimidoyl]-1,3-diazinan-1-yl]-N-(2,6-dimethylphenyl)-1-phenylmethanimine (PubChem CID 138631073) has the molecular formula C33H31Cl2FN4 and a molecular weight of 573.54 g/mol. Its IUPAC name is 1-[3-[N-(2,4-dichloro-6-methylphenyl)-C-(4-fluorophenyl)carbonimidoyl]-1,3-diazinan-1-yl]-N-(2,6-dimethylphenyl)-1-phenylmethanimine.

Molecular Properties

Compound Name1-[3-[N-(2,4-dichloro-6-methylphenyl)-C-(4-fluorophenyl)carbonimidoyl]-1,3-diazinan-1-yl]-N-(2,6-dimethylphenyl)-1-phenylmethanimine
PubChem CID138631073
Molecular FormulaC33H31Cl2FN4
Molecular Weight573.54 g/mol
Exact Mass572.19
IUPAC Name1-[3-[N-(2,4-dichloro-6-methylphenyl)-C-(4-fluorophenyl)carbonimidoyl]-1,3-diazinan-1-yl]-N-(2,6-dimethylphenyl)-1-phenylmethanimine
SMILESCc1cccc(C)c1/N=C(\c1ccccc1)N1CCCN(/C(=N/c2c(C)cc(Cl)cc2Cl)c2ccc(F)cc2)C1
InChIInChI=1S/C33H31Cl2FN4/c1-22-9-7-10-23(2)30(22)37-32(25-11-5-4-6-12-25)39-17-8-18-40(21-39)33(26-13-15-28(36)16-14-26)38-31-24(3)19-27(34)20-29(31)35/h4-7,9-16,19-20H,8,17-18,21H2,1-3H3/b37-32+,38-33+
InChIKeyRDLHNAMWVRMALZ-VGWJSVSZSA-N
XLogP8.88
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.54
LogP ≤ 58.88
H-Bond Donors ≤ 50
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

N,N'-bis(2,6-dimethylphenyl)-1,2-bis(4-fluorophenyl)ethane-1,2-diimine
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CID 162451109
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(NZ)-N-[(4-fluorophenyl)-piperidin-1-ylmethylidene]benzenesulfonamide
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N-[(4-fluorophenyl)-piperidin-1-ylmethylidene]benzenesulfonamide
CID 4704459
1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methylphenyl)ethanone
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1-phenyl-1-piperazin-1-yl-N-[4-(trifluoromethyl)phenyl]methanimine
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[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,3-dimethylquinoxalin-6-yl)methanone
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N-(2-chlorophenyl)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-phenylmethanimine
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[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]-phenylmethanone
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[6-benzyl-10-(5-ethyl-1,2-oxazole-3-carbonyl)-16-methyl-2,6,10-triazabicyclo[10.4.0]hexadeca-1(16),12,14-trien-2-yl]-(4-fluorophenyl)methanone
CID 110073772

Frequently Asked Questions

What is the IUPAC name of 1-[3-[N-(2,4-dichloro-6-methylphenyl)-C-(4-fluorophenyl)carbonimidoyl]-1,3-diazinan-1-yl]-N-(2,6-dimethylphenyl)-1-phenylmethanimine?
The IUPAC name of 1-[3-[N-(2,4-dichloro-6-methylphenyl)-C-(4-fluorophenyl)carbonimidoyl]-1,3-diazinan-1-yl]-N-(2,6-dimethylphenyl)-1-phenylmethanimine (CID 138631073) is 1-[3-[N-(2,4-dichloro-6-methylphenyl)-C-(4-fluorophenyl)carbonimidoyl]-1,3-diazinan-1-yl]-N-(2,6-dimethylphenyl)-1-phenylmethanimine.
What is the SMILES notation for 1-[3-[N-(2,4-dichloro-6-methylphenyl)-C-(4-fluorophenyl)carbonimidoyl]-1,3-diazinan-1-yl]-N-(2,6-dimethylphenyl)-1-phenylmethanimine?
The canonical SMILES for 1-[3-[N-(2,4-dichloro-6-methylphenyl)-C-(4-fluorophenyl)carbonimidoyl]-1,3-diazinan-1-yl]-N-(2,6-dimethylphenyl)-1-phenylmethanimine is Cc1cccc(C)c1/N=C(\c1ccccc1)N1CCCN(/C(=N/c2c(C)cc(Cl)cc2Cl)c2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-[N-(2,4-dichloro-6-methylphenyl)-C-(4-fluorophenyl)carbonimidoyl]-1,3-diazinan-1-yl]-N-(2,6-dimethylphenyl)-1-phenylmethanimine?
The InChIKey is RDLHNAMWVRMALZ-VGWJSVSZSA-N. The full InChI is InChI=1S/C33H31Cl2FN4/c1-22-9-7-10-23(2)30(22)37-32(25-11-5-4-6-12-25)39-17-8-18-40(21-39)33(26-13-15-28(36)16-14-26)38-31-24(3)19-27(34)20-29(31)35/h4-7,9-16,19-20H,8,17-18,21H2,1-3H3/b37-32+,38-33+.
What are the key properties of 1-[3-[N-(2,4-dichloro-6-methylphenyl)-C-(4-fluorophenyl)carbonimidoyl]-1,3-diazinan-1-yl]-N-(2,6-dimethylphenyl)-1-phenylmethanimine?
1-[3-[N-(2,4-dichloro-6-methylphenyl)-C-(4-fluorophenyl)carbonimidoyl]-1,3-diazinan-1-yl]-N-(2,6-dimethylphenyl)-1-phenylmethanimine has a molecular weight of 573.54 g/mol, XLogP of 8.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[N-(2,4-dichloro-6-methylphenyl)-C-(4-fluorophenyl)carbonimidoyl]-1,3-diazinan-1-yl]-N-(2,6-dimethylphenyl)-1-phenylmethanimine is sourced from PubChem (CID 138631073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).