1-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-3-cyano-2-methylguanidine

C25H31Cl2N5 — CID 142934636

IUPAC1-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)NCC1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H31Cl2N5/c1-29-25(31-18-28)30-14-19-2-4-20(5-3-19)15-32(16-21-6-10-23(26)11-7-21)17-22-8-12-24(27)13-9-22/h6-13,19-20H,2-5,14-17H2,1H3,(H2,29,30,31)
InChIKeyPJHZNXBDLSDXAE-UHFFFAOYSA-N
MW472.46 g/mol
LogP5.45
Rot. Bonds8

About 1-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-3-cyano-2-methylguanidine

1-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-3-cyano-2-methylguanidine (PubChem CID 142934636) has the molecular formula C25H31Cl2N5 and a molecular weight of 472.46 g/mol. Its IUPAC name is 1-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-3-cyano-2-methylguanidine.

Molecular Properties

Compound Name1-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-3-cyano-2-methylguanidine
PubChem CID142934636
Molecular FormulaC25H31Cl2N5
Molecular Weight472.46 g/mol
Exact Mass471.20
IUPAC Name1-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-3-cyano-2-methylguanidine
SMILESC/N=C(\NC#N)NCC1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C25H31Cl2N5/c1-29-25(31-18-28)30-14-19-2-4-20(5-3-19)15-32(16-21-6-10-23(26)11-7-21)17-22-8-12-24(27)13-9-22/h6-13,19-20H,2-5,14-17H2,1H3,(H2,29,30,31)
InChIKeyPJHZNXBDLSDXAE-UHFFFAOYSA-N
XLogP5.45
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.46
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

phenyl N'-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-N-cyanocarbamimidate
CID 142934505
1-[2-(4-chlorophenyl)ethyl]-3-(cyclopropylmethyl)-2-methylguanidine;hydroiodide
CID 111196239
1-[[4-[[(4-chlorophenyl)methylamino]methyl]cyclohexyl]methyl]-2,3-dimethylguanidine
CID 21334585
2-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]guanidine
CID 10432992
1-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-1-methylguanidine
CID 142934352
1-(cyclopropylmethyl)-3-[(2,4-dichlorophenyl)methyl]-2-methylguanidine
CID 111197584
tert-butyl 4-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111131754
[4-[[(4-chlorophenyl)methyl-(pyridin-4-ylmethyl)amino]methyl]cyclohexyl]methanamine
CID 23795070
[4-[[(4-chlorophenyl)methyl-[(4-phenoxyphenyl)methyl]amino]methyl]cyclohexyl]methanamine
CID 142934635
1-(cyclopropylmethyl)-3-ethyl-2-methylguanidine
CID 131101788
4-[[cyclopropylmethyl(ethyl)amino]methyl]benzonitrile
CID 63957000
1-[3-(4-chlorophenyl)propyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine
CID 111390889

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-3-cyano-2-methylguanidine?
The IUPAC name of 1-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-3-cyano-2-methylguanidine (CID 142934636) is 1-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-3-cyano-2-methylguanidine.
What is the SMILES notation for 1-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-3-cyano-2-methylguanidine?
The canonical SMILES for 1-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-3-cyano-2-methylguanidine is C/N=C(\NC#N)NCC1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-3-cyano-2-methylguanidine?
The InChIKey is PJHZNXBDLSDXAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N5/c1-29-25(31-18-28)30-14-19-2-4-20(5-3-19)15-32(16-21-6-10-23(26)11-7-21)17-22-8-12-24(27)13-9-22/h6-13,19-20H,2-5,14-17H2,1H3,(H2,29,30,31).
What are the key properties of 1-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-3-cyano-2-methylguanidine?
1-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-3-cyano-2-methylguanidine has a molecular weight of 472.46 g/mol, XLogP of 5.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[bis[(4-chlorophenyl)methyl]amino]methyl]cyclohexyl]methyl]-3-cyano-2-methylguanidine is sourced from PubChem (CID 142934636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).