tert-butyl 4-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]cyclohexane-1-carboxylate

C16H29N3O2 — CID 110031868

IUPACtert-butyl 4-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]cyclohexane-1-carboxylate
SMILESCN(/C(N)=N/C1CCC(C(=O)OC(C)(C)C)CC1)C1CC1
InChIInChI=1S/C16H29N3O2/c1-16(2,3)21-14(20)11-5-7-12(8-6-11)18-15(17)19(4)13-9-10-13/h11-13H,5-10H2,1-4H3,(H2,17,18)
InChIKeyHJOANYBZYYHSFZ-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.30
Rot. Bonds3

About tert-butyl 4-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]cyclohexane-1-carboxylate

tert-butyl 4-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]cyclohexane-1-carboxylate (PubChem CID 110031868) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is tert-butyl 4-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]cyclohexane-1-carboxylate
PubChem CID110031868
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Nametert-butyl 4-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]cyclohexane-1-carboxylate
SMILESCN(/C(N)=N/C1CCC(C(=O)OC(C)(C)C)CC1)C1CC1
InChIInChI=1S/C16H29N3O2/c1-16(2,3)21-14(20)11-5-7-12(8-6-11)18-15(17)19(4)13-9-10-13/h11-13H,5-10H2,1-4H3,(H2,17,18)
InChIKeyHJOANYBZYYHSFZ-UHFFFAOYSA-N
XLogP2.30
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.30
H-Bond Donors ≤ 51
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

tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl N-(4-carbamoylcyclohexyl)-N-methylcarbamate
CID 91554229
methyl 4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylate
CID 23062642
2-cyclopropyl-1-methyl-1-(2-methylcyclohexyl)guanidine
CID 62364792
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
1-O-(aminomethyl) 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 57009798
tert-butyl 4-(aminomethyl)cyclohexane-1-carboxylate
CID 23444208
tert-butyl cyclododecanecarboxylate
CID 154013086
tert-butyl 4-methoxycyclohexane-1-carboxylate
CID 59780016
4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983945
tert-butyl 3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclobutane-1-carboxylate
CID 175940322
1-cyclopropyl-1-methyl-2-(3-propan-2-yloxycyclobutyl)guanidine
CID 122098510

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]cyclohexane-1-carboxylate?
The IUPAC name of tert-butyl 4-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]cyclohexane-1-carboxylate (CID 110031868) is tert-butyl 4-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]cyclohexane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]cyclohexane-1-carboxylate is CN(/C(N)=N/C1CCC(C(=O)OC(C)(C)C)CC1)C1CC1.
What is the InChIKey of tert-butyl 4-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]cyclohexane-1-carboxylate?
The InChIKey is HJOANYBZYYHSFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-16(2,3)21-14(20)11-5-7-12(8-6-11)18-15(17)19(4)13-9-10-13/h11-13H,5-10H2,1-4H3,(H2,17,18).
What are the key properties of tert-butyl 4-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]cyclohexane-1-carboxylate?
tert-butyl 4-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]cyclohexane-1-carboxylate has a molecular weight of 295.43 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[amino-[cyclopropyl(methyl)amino]methylidene]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 110031868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).