(3,4-dichlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride

C15H20Cl3N3O2 — CID 67635943

IUPAC(3,4-dichlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
SMILESCl.NC(N)=NCC1CCC(C(=O)Oc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H19Cl2N3O2.ClH/c16-12-6-5-11(7-13(12)17)22-14(21)10-3-1-9(2-4-10)8-20-15(18)19;/h5-7,9-10H,1-4,8H2,(H4,18,19,20);1H
InChIKeyCKIBDOHXSGCMRZ-UHFFFAOYSA-N
MW380.70 g/mol
LogP3.40
Rot. Bonds4

About (3,4-dichlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride

(3,4-dichlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride (PubChem CID 67635943) has the molecular formula C15H20Cl3N3O2 and a molecular weight of 380.70 g/mol. Its IUPAC name is (3,4-dichlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name(3,4-dichlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
PubChem CID67635943
Molecular FormulaC15H20Cl3N3O2
Molecular Weight380.70 g/mol
Exact Mass379.06
IUPAC Name(3,4-dichlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
SMILESCl.NC(N)=NCC1CCC(C(=O)Oc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C15H19Cl2N3O2.ClH/c16-12-6-5-11(7-13(12)17)22-14(21)10-3-1-9(2-4-10)8-20-15(18)19;/h5-7,9-10H,1-4,8H2,(H4,18,19,20);1H
InChIKeyCKIBDOHXSGCMRZ-UHFFFAOYSA-N
XLogP3.40
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.70
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of (3,4-dichlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride (CID 67635943) is (3,4-dichlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for (3,4-dichlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for (3,4-dichlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride is Cl.NC(N)=NCC1CCC(C(=O)Oc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of (3,4-dichlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is CKIBDOHXSGCMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Cl2N3O2.ClH/c16-12-6-5-11(7-13(12)17)22-14(21)10-3-1-9(2-4-10)8-20-15(18)19;/h5-7,9-10H,1-4,8H2,(H4,18,19,20);1H.
What are the key properties of (3,4-dichlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride?
(3,4-dichlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 380.70 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 67635943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).