2-[2-[(1S,3R)-3-[2-(2-carbamimidoylphenyl)ethyl]cyclohexyl]ethyl]benzenecarboximidamide

C24H32N4 — CID 175997207

IUPAC2-[2-[(1S,3R)-3-[2-(2-carbamimidoylphenyl)ethyl]cyclohexyl]ethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1CC[C@H]1CCC[C@@H](CCc2ccccc2/C(N)=N/[H])C1
InChIInChI=1S/C24H32N4/c25-23(26)21-10-3-1-8-19(21)14-12-17-6-5-7-18(16-17)13-15-20-9-2-4-11-22(20)24(27)28/h1-4,8-11,17-18H,5-7,12-16H2,(H3,25,26)(H3,27,28)/t17-,18+
InChIKeySJXZDFVBLSDNGP-HDICACEKSA-N
MW376.55 g/mol
LogP4.63
Rot. Bonds8

About 2-[2-[(1S,3R)-3-[2-(2-carbamimidoylphenyl)ethyl]cyclohexyl]ethyl]benzenecarboximidamide

2-[2-[(1S,3R)-3-[2-(2-carbamimidoylphenyl)ethyl]cyclohexyl]ethyl]benzenecarboximidamide (PubChem CID 175997207) has the molecular formula C24H32N4 and a molecular weight of 376.55 g/mol. Its IUPAC name is 2-[2-[(1S,3R)-3-[2-(2-carbamimidoylphenyl)ethyl]cyclohexyl]ethyl]benzenecarboximidamide.

Molecular Properties

Compound Name2-[2-[(1S,3R)-3-[2-(2-carbamimidoylphenyl)ethyl]cyclohexyl]ethyl]benzenecarboximidamide
PubChem CID175997207
Molecular FormulaC24H32N4
Molecular Weight376.55 g/mol
Exact Mass376.26
IUPAC Name2-[2-[(1S,3R)-3-[2-(2-carbamimidoylphenyl)ethyl]cyclohexyl]ethyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccccc1CC[C@H]1CCC[C@@H](CCc2ccccc2/C(N)=N/[H])C1
InChIInChI=1S/C24H32N4/c25-23(26)21-10-3-1-8-19(21)14-12-17-6-5-7-18(16-17)13-15-20-9-2-4-11-22(20)24(27)28/h1-4,8-11,17-18H,5-7,12-16H2,(H3,25,26)(H3,27,28)/t17-,18+
InChIKeySJXZDFVBLSDNGP-HDICACEKSA-N
XLogP4.63
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.55
LogP ≤ 54.63
H-Bond Donors ≤ 54
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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Related Compounds

2-[[cyclopentylmethyl(methyl)amino]methyl]benzenecarboximidamide
CID 55249247
2-(cycloheptyloxymethyl)benzenecarboximidamide
CID 61070841
2-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 43590347
4-[2-[3-[2-(4-cyclopentylphenyl)ethyl]cyclohexyl]ethyl]benzenecarboximidamide
CID 163272018
4-(2-carbamimidoylphenyl)butanoic acid
CID 140979428
2-[(2-methylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 60974617
2-(2-azabicyclo[2.2.1]heptan-2-ylmethyl)benzenecarboximidamide
CID 54980724
2-[[methyl(oxan-3-ylmethyl)amino]methyl]benzenecarboximidamide
CID 63711689
2-[(3,5-dimethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 24708467
3-[(3-ethylcyclohexyl)oxymethyl]-2-fluorobenzenecarboximidamide
CID 107118212
2-[cyclopentyl(methyl)amino]benzenecarboximidamide
CID 43267235
3-(2-cyclobutylethoxy)pyridazine-4-carboximidamide
CID 106202085

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,3R)-3-[2-(2-carbamimidoylphenyl)ethyl]cyclohexyl]ethyl]benzenecarboximidamide?
The IUPAC name of 2-[2-[(1S,3R)-3-[2-(2-carbamimidoylphenyl)ethyl]cyclohexyl]ethyl]benzenecarboximidamide (CID 175997207) is 2-[2-[(1S,3R)-3-[2-(2-carbamimidoylphenyl)ethyl]cyclohexyl]ethyl]benzenecarboximidamide.
What is the SMILES notation for 2-[2-[(1S,3R)-3-[2-(2-carbamimidoylphenyl)ethyl]cyclohexyl]ethyl]benzenecarboximidamide?
The canonical SMILES for 2-[2-[(1S,3R)-3-[2-(2-carbamimidoylphenyl)ethyl]cyclohexyl]ethyl]benzenecarboximidamide is [H]/N=C(\N)c1ccccc1CC[C@H]1CCC[C@@H](CCc2ccccc2/C(N)=N/[H])C1.
What is the InChIKey of 2-[2-[(1S,3R)-3-[2-(2-carbamimidoylphenyl)ethyl]cyclohexyl]ethyl]benzenecarboximidamide?
The InChIKey is SJXZDFVBLSDNGP-HDICACEKSA-N. The full InChI is InChI=1S/C24H32N4/c25-23(26)21-10-3-1-8-19(21)14-12-17-6-5-7-18(16-17)13-15-20-9-2-4-11-22(20)24(27)28/h1-4,8-11,17-18H,5-7,12-16H2,(H3,25,26)(H3,27,28)/t17-,18+.
What are the key properties of 2-[2-[(1S,3R)-3-[2-(2-carbamimidoylphenyl)ethyl]cyclohexyl]ethyl]benzenecarboximidamide?
2-[2-[(1S,3R)-3-[2-(2-carbamimidoylphenyl)ethyl]cyclohexyl]ethyl]benzenecarboximidamide has a molecular weight of 376.55 g/mol, XLogP of 4.63, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S,3R)-3-[2-(2-carbamimidoylphenyl)ethyl]cyclohexyl]ethyl]benzenecarboximidamide is sourced from PubChem (CID 175997207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).