N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-yne-1,4-diamine

C21H23N5 — CID 10215423

IUPACN'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-yne-1,4-diamine
SMILESNCC#CCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C21H23N5/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/h1-2,6,8-10,13,19H,5,7,11-12,14-15,22H2,(H,24,25)
InChIKeyZQXRSZGLCHGNLB-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.80
Rot. Bonds4

About N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-yne-1,4-diamine

N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-yne-1,4-diamine (PubChem CID 10215423) has the molecular formula C21H23N5 and a molecular weight of 345.45 g/mol. Its IUPAC name is N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-yne-1,4-diamine.

Molecular Properties

Compound NameN'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-yne-1,4-diamine
PubChem CID10215423
Molecular FormulaC21H23N5
Molecular Weight345.45 g/mol
Exact Mass345.20
IUPAC NameN'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-yne-1,4-diamine
SMILESNCC#CCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21
InChIInChI=1S/C21H23N5/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/h1-2,6,8-10,13,19H,5,7,11-12,14-15,22H2,(H,24,25)
InChIKeyZQXRSZGLCHGNLB-UHFFFAOYSA-N
XLogP2.80
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-yne-1,4-diamine?
The IUPAC name of N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-yne-1,4-diamine (CID 10215423) is N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-yne-1,4-diamine.
What is the SMILES notation for N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-yne-1,4-diamine?
The canonical SMILES for N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-yne-1,4-diamine is NCC#CCN(Cc1nc2ccccc2[nH]1)C1CCCc2cccnc21.
What is the InChIKey of N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-yne-1,4-diamine?
The InChIKey is ZQXRSZGLCHGNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5/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/h1-2,6,8-10,13,19H,5,7,11-12,14-15,22H2,(H,24,25).
What are the key properties of N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-yne-1,4-diamine?
N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-yne-1,4-diamine has a molecular weight of 345.45 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1H-benzimidazol-2-ylmethyl)-N'-(5,6,7,8-tetrahydroquinolin-8-yl)but-2-yne-1,4-diamine is sourced from PubChem (CID 10215423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).