benzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate

C16H23N3O2 — CID 18327536

IUPACbenzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
SMILESNC(N)=NCC1CCC(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H23N3O2/c17-16(18)19-10-12-6-8-14(9-7-12)15(20)21-11-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H4,17,18,19)
InChIKeyOQRNMVLAQAXHDR-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.81
Rot. Bonds5

About benzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate

benzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate (PubChem CID 18327536) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is benzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
PubChem CID18327536
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Namebenzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
SMILESNC(N)=NCC1CCC(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H23N3O2/c17-16(18)19-10-12-6-8-14(9-7-12)15(20)21-11-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H4,17,18,19)
InChIKeyOQRNMVLAQAXHDR-UHFFFAOYSA-N
XLogP1.81
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.81
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'}

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Related Compounds

dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
(2-chlorophenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate
CID 13079937
(2-methylphenyl) 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate;hydrochloride
CID 13080149
benzyl 4-methoxycyclohexane-1-carboxylate
CID 118262723
carbon dioxide;trans-benzyl (1S,3S)-3-benzylcyclopentane-1-carboxylate
CID 157404672
benzyl 4-formylcyclohexane-1-carboxylate;benzyl 4-(hydroxymethyl)cyclohexane-1-carboxylate;dichloromethane
CID 157283088
benzyl spiro[2.5]octane-6-carboxylate
CID 66817825
4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylic acid
CID 3726379
benzyl 4-bromo-3-oxocyclohexane-1-carboxylate
CID 146240374
benzyl 1-cyanopiperidine-4-carboxylate
CID 156541326
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexane-1-carboxylate
CID 150065118
2-phenylmethoxyethyl cyclopropanecarboxylate
CID 21489661

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate?
The IUPAC name of benzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate (CID 18327536) is benzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate?
The canonical SMILES for benzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate is NC(N)=NCC1CCC(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate?
The InChIKey is OQRNMVLAQAXHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c17-16(18)19-10-12-6-8-14(9-7-12)15(20)21-11-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H4,17,18,19).
What are the key properties of benzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate?
benzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(diaminomethylideneamino)methyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 18327536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).