tert-butyl 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

C22H35IN4O2 — CID 111721174

IUPACtert-butyl 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCC(C/N=C(\N)Nc2cccc3c2CCCC3)CC1.I
InChIInChI=1S/C22H34N4O2.HI/c1-22(2,3)28-21(27)26-13-11-16(12-14-26)15-24-20(23)25-19-10-6-8-17-7-4-5-9-18(17)19;/h6,8,10,16H,4-5,7,9,11-15H2,1-3H3,(H3,23,24,25);1H
InChIKeyCLRYKDPPYIUUAF-UHFFFAOYSA-N
MW514.45 g/mol
LogP4.56
Rot. Bonds3

About tert-butyl 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide

tert-butyl 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (PubChem CID 111721174) has the molecular formula C22H35IN4O2 and a molecular weight of 514.45 g/mol. Its IUPAC name is tert-butyl 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.

Molecular Properties

Compound Nametert-butyl 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
PubChem CID111721174
Molecular FormulaC22H35IN4O2
Molecular Weight514.45 g/mol
Exact Mass514.18
IUPAC Nametert-butyl 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
SMILESCC(C)(C)OC(=O)N1CCC(C/N=C(\N)Nc2cccc3c2CCCC3)CC1.I
InChIInChI=1S/C22H34N4O2.HI/c1-22(2,3)28-21(27)26-13-11-16(12-14-26)15-24-20(23)25-19-10-6-8-17-7-4-5-9-18(17)19;/h6,8,10,16H,4-5,7,9,11-15H2,1-3H3,(H3,23,24,25);1H
InChIKeyCLRYKDPPYIUUAF-UHFFFAOYSA-N
XLogP4.56
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.45
LogP ≤ 54.56
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[[[amino-(2-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111062979
tert-butyl 4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063013
2-(oxan-4-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 119142322
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721224
tert-butyl 4-[[[amino-(3-propan-2-ylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063031
tert-butyl 4-[[[amino-(3,5-dimethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111062993
tert-butyl 4-[[[amino-(3,4-dimethoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063019
2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 111721600
2-(oxolan-3-ylmethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine;hydroiodide
CID 119142304
2-[(5-oxopyrrolidin-3-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 122099005
tert-butyl 4-[[[amino-(3-chloro-4-methoxyanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063045
4-[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]-N-cyclopropylbutanamide;hydroiodide
CID 111721234

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The IUPAC name of tert-butyl 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide (CID 111721174) is tert-butyl 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide.
What is the SMILES notation for tert-butyl 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The canonical SMILES for tert-butyl 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is CC(C)(C)OC(=O)N1CCC(C/N=C(\N)Nc2cccc3c2CCCC3)CC1.I.
What is the InChIKey of tert-butyl 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
The InChIKey is CLRYKDPPYIUUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O2.HI/c1-22(2,3)28-21(27)26-13-11-16(12-14-26)15-24-20(23)25-19-10-6-8-17-7-4-5-9-18(17)19;/h6,8,10,16H,4-5,7,9,11-15H2,1-3H3,(H3,23,24,25);1H.
What are the key properties of tert-butyl 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide?
tert-butyl 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide has a molecular weight of 514.45 g/mol, XLogP of 4.56, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[amino-(5,6,7,8-tetrahydronaphthalen-1-ylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide is sourced from PubChem (CID 111721174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).