4-[[(4-tert-butylcyclohexyl)-[(3,5-dichlorophenyl)carbamoyl]amino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide

C26H33Cl2N7O2 — CID 161046571

IUPAC4-[[(4-tert-butylcyclohexyl)-[(3,5-dichlorophenyl)carbamoyl]amino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide
SMILES[H]/N=C(\N=NN)NC(=O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C26H33Cl2N7O2/c1-26(2,3)18-8-10-22(11-9-18)35(25(37)31-21-13-19(27)12-20(28)14-21)15-16-4-6-17(7-5-16)23(36)32-24(29)33-34-30/h4-7,12-14,18,22H,8-11,15H2,1-3H3,(H,31,37)(H4,29,30,32,33,36)
InChIKeyUBORPTOJQVRXSG-UHFFFAOYSA-N
MW546.50 g/mol
LogP6.62
Rot. Bonds5

About 4-[[(4-tert-butylcyclohexyl)-[(3,5-dichlorophenyl)carbamoyl]amino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide

4-[[(4-tert-butylcyclohexyl)-[(3,5-dichlorophenyl)carbamoyl]amino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide (PubChem CID 161046571) has the molecular formula C26H33Cl2N7O2 and a molecular weight of 546.50 g/mol. Its IUPAC name is 4-[[(4-tert-butylcyclohexyl)-[(3,5-dichlorophenyl)carbamoyl]amino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide.

Molecular Properties

Compound Name4-[[(4-tert-butylcyclohexyl)-[(3,5-dichlorophenyl)carbamoyl]amino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide
PubChem CID161046571
Molecular FormulaC26H33Cl2N7O2
Molecular Weight546.50 g/mol
Exact Mass545.21
IUPAC Name4-[[(4-tert-butylcyclohexyl)-[(3,5-dichlorophenyl)carbamoyl]amino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide
SMILES[H]/N=C(\N=NN)NC(=O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)C2CCC(C(C)(C)C)CC2)cc1
InChIInChI=1S/C26H33Cl2N7O2/c1-26(2,3)18-8-10-22(11-9-18)35(25(37)31-21-13-19(27)12-20(28)14-21)15-16-4-6-17(7-5-16)23(36)32-24(29)33-34-30/h4-7,12-14,18,22H,8-11,15H2,1-3H3,(H,31,37)(H4,29,30,32,33,36)
InChIKeyUBORPTOJQVRXSG-UHFFFAOYSA-N
XLogP6.62
TPSA136.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.50
LogP ≤ 56.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-tert-butylcyclohexyl)-4-fluoro-N-[[4-[(N-iminocarbamimidoyl)carbamoyl]phenyl]methyl]-3-(trifluoromethyl)benzamide
CID 171931958
N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[(4-tert-butylcyclohexyl)-[[3-methoxy-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide
CID 142027392
N-[amino-[(Z)-aminodiazenyl]methylidene]-4-[[(4-tert-butylcyclohexyl)-[[4-methoxy-3-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide
CID 142027269
4-[[(4-tert-butylcyclohexyl)-[(3-chloro-4-methylphenyl)carbamoyl]amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549808
4-[[(4-tert-butylcyclohexyl)-[(2-butyl-1,3-dioxoisoindol-5-yl)carbamoyl]amino]methyl]-N-(N'-diazenylcarbamimidoyl)benzamide
CID 142027014
3-[[4-[[(4-aminophenyl)carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]benzoyl]amino]propanoic acid
CID 89175958
N-[1-amino-1-[(Z)-aminodiazenyl]ethyl]-4-[[(4-tert-butylcyclohexyl)-[[2-methyl-5-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzamide
CID 142027678
4-[[N-[2-(4-chlorophenoxy)propanoyl]-4-cyclohexylanilino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide
CID 173338098
N-(4-tert-butylcyclohexyl)-N-[[4-(formazan-3-ylcarbamoyl)phenyl]methyl]-2,3-dihydro-1H-indene-1-carboxamide
CID 173076058
4-[[[4-bromo-3-(trifluoromethyl)phenyl]carbamoyl-(4-tert-butylcyclohexyl)amino]methyl]-N-(2H-tetrazol-5-yl)benzamide
CID 23549911
3-[[4-[[(4-tert-butylcyclohexyl)-[[4-(4-cyanophenyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 23549606
4-[[(4-tert-butylcyclohexyl)-[[4-(cyclopropylmethoxy)-2-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]-N-[N'-(methyldiazenyl)carbamimidoyl]benzamide
CID 173338103

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[(3,5-dichlorophenyl)carbamoyl]amino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide?
The IUPAC name of 4-[[(4-tert-butylcyclohexyl)-[(3,5-dichlorophenyl)carbamoyl]amino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide (CID 161046571) is 4-[[(4-tert-butylcyclohexyl)-[(3,5-dichlorophenyl)carbamoyl]amino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide.
What is the SMILES notation for 4-[[(4-tert-butylcyclohexyl)-[(3,5-dichlorophenyl)carbamoyl]amino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide?
The canonical SMILES for 4-[[(4-tert-butylcyclohexyl)-[(3,5-dichlorophenyl)carbamoyl]amino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide is [H]/N=C(\N=NN)NC(=O)c1ccc(CN(C(=O)Nc2cc(Cl)cc(Cl)c2)C2CCC(C(C)(C)C)CC2)cc1.
What is the InChIKey of 4-[[(4-tert-butylcyclohexyl)-[(3,5-dichlorophenyl)carbamoyl]amino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide?
The InChIKey is UBORPTOJQVRXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33Cl2N7O2/c1-26(2,3)18-8-10-22(11-9-18)35(25(37)31-21-13-19(27)12-20(28)14-21)15-16-4-6-17(7-5-16)23(36)32-24(29)33-34-30/h4-7,12-14,18,22H,8-11,15H2,1-3H3,(H,31,37)(H4,29,30,32,33,36).
What are the key properties of 4-[[(4-tert-butylcyclohexyl)-[(3,5-dichlorophenyl)carbamoyl]amino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide?
4-[[(4-tert-butylcyclohexyl)-[(3,5-dichlorophenyl)carbamoyl]amino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide has a molecular weight of 546.50 g/mol, XLogP of 6.62, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-tert-butylcyclohexyl)-[(3,5-dichlorophenyl)carbamoyl]amino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide is sourced from PubChem (CID 161046571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).