pyridin-3-yl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride

C14H21ClN4O2 — CID 70552227

IUPACpyridin-3-yl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
SMILESCl.NC(N)=NCC1CCC(C(=O)Oc2cccnc2)CC1
InChIInChI=1S/C14H20N4O2.ClH/c15-14(16)18-8-10-3-5-11(6-4-10)13(19)20-12-2-1-7-17-9-12;/h1-2,7,9-11H,3-6,8H2,(H4,15,16,18);1H
InChIKeyVFXKXSZBHMTAOH-UHFFFAOYSA-N
MW312.80 g/mol
LogP1.49
Rot. Bonds4

About pyridin-3-yl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride

pyridin-3-yl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride (PubChem CID 70552227) has the molecular formula C14H21ClN4O2 and a molecular weight of 312.80 g/mol. Its IUPAC name is pyridin-3-yl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namepyridin-3-yl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
PubChem CID70552227
Molecular FormulaC14H21ClN4O2
Molecular Weight312.80 g/mol
Exact Mass312.14
IUPAC Namepyridin-3-yl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
SMILESCl.NC(N)=NCC1CCC(C(=O)Oc2cccnc2)CC1
InChIInChI=1S/C14H20N4O2.ClH/c15-14(16)18-8-10-3-5-11(6-4-10)13(19)20-12-2-1-7-17-9-12;/h1-2,7,9-11H,3-6,8H2,(H4,15,16,18);1H
InChIKeyVFXKXSZBHMTAOH-UHFFFAOYSA-N
XLogP1.49
TPSA103.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride?
The IUPAC name of pyridin-3-yl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride (CID 70552227) is pyridin-3-yl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride.
What is the SMILES notation for pyridin-3-yl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride?
The canonical SMILES for pyridin-3-yl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride is Cl.NC(N)=NCC1CCC(C(=O)Oc2cccnc2)CC1.
What is the InChIKey of pyridin-3-yl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride?
The InChIKey is VFXKXSZBHMTAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2.ClH/c15-14(16)18-8-10-3-5-11(6-4-10)13(19)20-12-2-1-7-17-9-12;/h1-2,7,9-11H,3-6,8H2,(H4,15,16,18);1H.
What are the key properties of pyridin-3-yl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride?
pyridin-3-yl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride has a molecular weight of 312.80 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride is sourced from PubChem (CID 70552227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).