N'-[[(1R)-3-[(3R)-1-(methylamino)pentan-3-yl]cyclohexa-2,4-dien-1-yl]methyl]methanimidamide

C14H25N3 — CID 174333379

IUPACN'-[[(1R)-3-[(3R)-1-(methylamino)pentan-3-yl]cyclohexa-2,4-dien-1-yl]methyl]methanimidamide
SMILESCC[C@H](CCNC)C1=C[C@H](C/N=C/N)CC=C1
InChIInChI=1S/C14H25N3/c1-3-13(7-8-16-2)14-6-4-5-12(9-14)10-17-11-15/h4,6,9,11-13,16H,3,5,7-8,10H2,1-2H3,(H2,15,17)/t12-,13-/m1/s1
InChIKeyFBQCJZLMTUGPCY-CHWSQXEVSA-N
MW235.37 g/mol
LogP2.11
Rot. Bonds7

About N'-[[(1R)-3-[(3R)-1-(methylamino)pentan-3-yl]cyclohexa-2,4-dien-1-yl]methyl]methanimidamide

N'-[[(1R)-3-[(3R)-1-(methylamino)pentan-3-yl]cyclohexa-2,4-dien-1-yl]methyl]methanimidamide (PubChem CID 174333379) has the molecular formula C14H25N3 and a molecular weight of 235.37 g/mol. Its IUPAC name is N'-[[(1R)-3-[(3R)-1-(methylamino)pentan-3-yl]cyclohexa-2,4-dien-1-yl]methyl]methanimidamide.

Molecular Properties

Compound NameN'-[[(1R)-3-[(3R)-1-(methylamino)pentan-3-yl]cyclohexa-2,4-dien-1-yl]methyl]methanimidamide
PubChem CID174333379
Molecular FormulaC14H25N3
Molecular Weight235.37 g/mol
Exact Mass235.20
IUPAC NameN'-[[(1R)-3-[(3R)-1-(methylamino)pentan-3-yl]cyclohexa-2,4-dien-1-yl]methyl]methanimidamide
SMILESCC[C@H](CCNC)C1=C[C@H](C/N=C/N)CC=C1
InChIInChI=1S/C14H25N3/c1-3-13(7-8-16-2)14-6-4-5-12(9-14)10-17-11-15/h4,6,9,11-13,16H,3,5,7-8,10H2,1-2H3,(H2,15,17)/t12-,13-/m1/s1
InChIKeyFBQCJZLMTUGPCY-CHWSQXEVSA-N
XLogP2.11
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 N'-[[(1R)-3-[(3R)-1-(methylamino)pentan-3-yl]cyclohexa-2,4-dien-1-yl]methyl]methanimidamide?
The IUPAC name of N'-[[(1R)-3-[(3R)-1-(methylamino)pentan-3-yl]cyclohexa-2,4-dien-1-yl]methyl]methanimidamide (CID 174333379) is N'-[[(1R)-3-[(3R)-1-(methylamino)pentan-3-yl]cyclohexa-2,4-dien-1-yl]methyl]methanimidamide.
What is the SMILES notation for N'-[[(1R)-3-[(3R)-1-(methylamino)pentan-3-yl]cyclohexa-2,4-dien-1-yl]methyl]methanimidamide?
The canonical SMILES for N'-[[(1R)-3-[(3R)-1-(methylamino)pentan-3-yl]cyclohexa-2,4-dien-1-yl]methyl]methanimidamide is CC[C@H](CCNC)C1=C[C@H](C/N=C/N)CC=C1.
What is the InChIKey of N'-[[(1R)-3-[(3R)-1-(methylamino)pentan-3-yl]cyclohexa-2,4-dien-1-yl]methyl]methanimidamide?
The InChIKey is FBQCJZLMTUGPCY-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H25N3/c1-3-13(7-8-16-2)14-6-4-5-12(9-14)10-17-11-15/h4,6,9,11-13,16H,3,5,7-8,10H2,1-2H3,(H2,15,17)/t12-,13-/m1/s1.
What are the key properties of N'-[[(1R)-3-[(3R)-1-(methylamino)pentan-3-yl]cyclohexa-2,4-dien-1-yl]methyl]methanimidamide?
N'-[[(1R)-3-[(3R)-1-(methylamino)pentan-3-yl]cyclohexa-2,4-dien-1-yl]methyl]methanimidamide has a molecular weight of 235.37 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[(1R)-3-[(3R)-1-(methylamino)pentan-3-yl]cyclohexa-2,4-dien-1-yl]methyl]methanimidamide is sourced from PubChem (CID 174333379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).