(Z)-N'-(1H-benzimidazol-2-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine

C21H25N5 — CID 59694180

IUPAC(Z)-N'-(1H-benzimidazol-2-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine
SMILESNC/C=C\CN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C21H25N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-4,6,8-10,13,19H,5,7,11-12,14-15,22H2,(H,24,25)/b4-3-/t19-/m0/s1
InChIKeySSNIKZLGJOBHFQ-LLHWWHOWSA-N
MW347.47 g/mol
LogP3.35
Rot. Bonds6

About (Z)-N'-(1H-benzimidazol-2-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine

(Z)-N'-(1H-benzimidazol-2-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine (PubChem CID 59694180) has the molecular formula C21H25N5 and a molecular weight of 347.47 g/mol. Its IUPAC name is (Z)-N'-(1H-benzimidazol-2-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine.

Molecular Properties

Compound Name(Z)-N'-(1H-benzimidazol-2-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine
PubChem CID59694180
Molecular FormulaC21H25N5
Molecular Weight347.47 g/mol
Exact Mass347.21
IUPAC Name(Z)-N'-(1H-benzimidazol-2-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine
SMILESNC/C=C\CN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21
InChIInChI=1S/C21H25N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-4,6,8-10,13,19H,5,7,11-12,14-15,22H2,(H,24,25)/b4-3-/t19-/m0/s1
InChIKeySSNIKZLGJOBHFQ-LLHWWHOWSA-N
XLogP3.35
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(aminomethyl)-N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-ene-1,4-diamine
CID 10172625
(8S)-N-[[(1S,2S)-2-(aminomethyl)cyclopropyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 138722741
N-(1H-benzimidazol-2-ylmethyl)-N-benzyl-5,6,7,8-tetrahydroquinolin-8-amine
CID 20747305
N-[[3-(aminomethyl)pyrazin-2-yl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 53324533
N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;trihydrochloride
CID 138756132
2-[(E)-4-[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]but-2-enyl]isoindole-1,3-dione;methane
CID 159522387
N-(1H-benzimidazol-2-ylmethyl)-2-methylidene-N-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 10193750
(8S)-N-(1H-benzimidazol-2-ylmethyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 166508327
N'-(1H-benzimidazol-2-ylmethyl)-2-cyclopropyl-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine
CID 69177603
N-(1H-benzimidazol-2-ylmethyl)-N-(1H-imidazol-5-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine;hydrobromide
CID 139988569
N'-(1H-benzimidazol-2-ylmethyl)-2-methoxy-N'-(5,6,7,8-tetrahydroquinolin-8-yl)butane-1,4-diamine;methane
CID 160548314
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-(nitrosomethyl)phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 91107225

Frequently Asked Questions

What is the IUPAC name of (Z)-N'-(1H-benzimidazol-2-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine?
The IUPAC name of (Z)-N'-(1H-benzimidazol-2-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine (CID 59694180) is (Z)-N'-(1H-benzimidazol-2-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine.
What is the SMILES notation for (Z)-N'-(1H-benzimidazol-2-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine?
The canonical SMILES for (Z)-N'-(1H-benzimidazol-2-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine is NC/C=C\CN(Cc1nc2ccccc2[nH]1)[C@H]1CCCc2cccnc21.
What is the InChIKey of (Z)-N'-(1H-benzimidazol-2-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine?
The InChIKey is SSNIKZLGJOBHFQ-LLHWWHOWSA-N. The full InChI is InChI=1S/C21H25N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(17)25-20)19-11-5-7-16-8-6-13-23-21(16)19/h1-4,6,8-10,13,19H,5,7,11-12,14-15,22H2,(H,24,25)/b4-3-/t19-/m0/s1.
What are the key properties of (Z)-N'-(1H-benzimidazol-2-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine?
(Z)-N'-(1H-benzimidazol-2-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine has a molecular weight of 347.47 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N'-(1H-benzimidazol-2-ylmethyl)-N'-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]but-2-ene-1,4-diamine is sourced from PubChem (CID 59694180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).