phenyl N'-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-N-cyanocarbamimidate

C30H32Cl2N4O — CID 142934505

IUPACphenyl N'-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-N-cyanocarbamimidate
SMILESN#CN/C(=N\CC1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)CC1)Oc1ccccc1
InChIInChI=1S/C30H32Cl2N4O/c31-27-14-10-25(11-15-27)20-36(21-26-12-16-28(32)17-13-26)19-24-8-6-23(7-9-24)18-34-30(35-22-33)37-29-4-2-1-3-5-29/h1-5,10-17,23-24H,6-9,18-21H2,(H,34,35)
InChIKeyLTSRWKVXQBWLNP-UHFFFAOYSA-N
MW535.52 g/mol
LogP7.31
Rot. Bonds9

About phenyl N'-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-N-cyanocarbamimidate

phenyl N'-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-N-cyanocarbamimidate (PubChem CID 142934505) has the molecular formula C30H32Cl2N4O and a molecular weight of 535.52 g/mol. Its IUPAC name is phenyl N'-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-N-cyanocarbamimidate.

Molecular Properties

Compound Namephenyl N'-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-N-cyanocarbamimidate
PubChem CID142934505
Molecular FormulaC30H32Cl2N4O
Molecular Weight535.52 g/mol
Exact Mass534.20
IUPAC Namephenyl N'-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-N-cyanocarbamimidate
SMILESN#CN/C(=N\CC1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)CC1)Oc1ccccc1
InChIInChI=1S/C30H32Cl2N4O/c31-27-14-10-25(11-15-27)20-36(21-26-12-16-28(32)17-13-26)19-24-8-6-23(7-9-24)18-34-30(35-22-33)37-29-4-2-1-3-5-29/h1-5,10-17,23-24H,6-9,18-21H2,(H,34,35)
InChIKeyLTSRWKVXQBWLNP-UHFFFAOYSA-N
XLogP7.31
TPSA60.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.52
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-(4-chlorophenoxy)propyl]-2-(4-chlorophenyl)-2H-1,3,5-triazine-4,6-diamine;hydrochloride
CID 50939500
1-[3-(4-chlorophenoxy)propyl]-2-(4-chlorophenyl)-2H-1,3,5-triazine-4,6-diamine
CID 50939501
[4-[[(4-Chlorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]methyl]cyclohexyl]methanamine
CID 142934635
(3-chlorophenyl) N'-[(1E)-buta-1,3-dienyl]-N-[(4-chlorophenyl)methyl]-N-ethylcarbamimidate
CID 155349400
phenyl N'-[2-(4-chlorophenyl)ethyl]-N-cyanocarbamimidate
CID 134104586

Frequently Asked Questions

What is the IUPAC name of phenyl N'-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-N-cyanocarbamimidate?
The IUPAC name of phenyl N'-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-N-cyanocarbamimidate (CID 142934505) is phenyl N'-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-N-cyanocarbamimidate.
What is the SMILES notation for phenyl N'-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-N-cyanocarbamimidate?
The canonical SMILES for phenyl N'-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-N-cyanocarbamimidate is N#CN/C(=N\CC1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)CC1)Oc1ccccc1.
What is the InChIKey of phenyl N'-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-N-cyanocarbamimidate?
The InChIKey is LTSRWKVXQBWLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32Cl2N4O/c31-27-14-10-25(11-15-27)20-36(21-26-12-16-28(32)17-13-26)19-24-8-6-23(7-9-24)18-34-30(35-22-33)37-29-4-2-1-3-5-29/h1-5,10-17,23-24H,6-9,18-21H2,(H,34,35).
What are the key properties of phenyl N'-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-N-cyanocarbamimidate?
phenyl N'-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-N-cyanocarbamimidate has a molecular weight of 535.52 g/mol, XLogP of 7.31, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N'-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-N-cyanocarbamimidate is sourced from PubChem (CID 142934505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).