1-(imidazol-1-ylmethyl)-2-N-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diamine

C18H22N4 — CID 150149959

IUPAC1-(imidazol-1-ylmethyl)-2-N-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diamine
SMILESNC1(Cn2ccnc2)C=CC=CC1NCCc1ccccc1
InChIInChI=1S/C18H22N4/c19-18(14-22-13-12-20-15-22)10-5-4-8-17(18)21-11-9-16-6-2-1-3-7-16/h1-8,10,12-13,15,17,21H,9,11,14,19H2
InChIKeyFFAUPNAAIXHYOX-UHFFFAOYSA-N
MW294.40 g/mol
LogP1.91
Rot. Bonds6

About 1-(imidazol-1-ylmethyl)-2-N-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diamine

1-(imidazol-1-ylmethyl)-2-N-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diamine (PubChem CID 150149959) has the molecular formula C18H22N4 and a molecular weight of 294.40 g/mol. Its IUPAC name is 1-(imidazol-1-ylmethyl)-2-N-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diamine.

Molecular Properties

Compound Name1-(imidazol-1-ylmethyl)-2-N-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diamine
PubChem CID150149959
Molecular FormulaC18H22N4
Molecular Weight294.40 g/mol
Exact Mass294.18
IUPAC Name1-(imidazol-1-ylmethyl)-2-N-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diamine
SMILESNC1(Cn2ccnc2)C=CC=CC1NCCc1ccccc1
InChIInChI=1S/C18H22N4/c19-18(14-22-13-12-20-15-22)10-5-4-8-17(18)21-11-9-16-6-2-1-3-7-16/h1-8,10,12-13,15,17,21H,9,11,14,19H2
InChIKeyFFAUPNAAIXHYOX-UHFFFAOYSA-N
XLogP1.91
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(imidazol-1-ylmethyl)-2-N-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diamine?
The IUPAC name of 1-(imidazol-1-ylmethyl)-2-N-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diamine (CID 150149959) is 1-(imidazol-1-ylmethyl)-2-N-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diamine.
What is the SMILES notation for 1-(imidazol-1-ylmethyl)-2-N-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diamine?
The canonical SMILES for 1-(imidazol-1-ylmethyl)-2-N-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diamine is NC1(Cn2ccnc2)C=CC=CC1NCCc1ccccc1.
What is the InChIKey of 1-(imidazol-1-ylmethyl)-2-N-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diamine?
The InChIKey is FFAUPNAAIXHYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4/c19-18(14-22-13-12-20-15-22)10-5-4-8-17(18)21-11-9-16-6-2-1-3-7-16/h1-8,10,12-13,15,17,21H,9,11,14,19H2.
What are the key properties of 1-(imidazol-1-ylmethyl)-2-N-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diamine?
1-(imidazol-1-ylmethyl)-2-N-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diamine has a molecular weight of 294.40 g/mol, XLogP of 1.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(imidazol-1-ylmethyl)-2-N-(2-phenylethyl)cyclohexa-3,5-diene-1,2-diamine is sourced from PubChem (CID 150149959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).