N1-benzyl-N4-(1H-5-indazolyl)-1,4-cyclohexanediamine

C20H24N4 — CID 17838205

IUPAC1-N-benzyl-4-N-(1H-indazol-5-yl)cyclohexane-1,4-diamine
SMILESC1CC(CCC1NCC2=CC=CC=C2)NC3=CC4=C(C=C3)NN=C4
InChIInChI=1S/C20H24N4/c1-2-4-15(5-3-1)13-21-17-6-8-18(9-7-17)23-19-10-11-20-16(12-19)14-22-24-20/h1-5,10-12,14,17-18,21,23H,6-9,13H2,(H,22,24)
InChIKeyDTWVAYWHWHWLBT-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.90
Rot. Bonds5

About N1-benzyl-N4-(1H-5-indazolyl)-1,4-cyclohexanediamine

N1-benzyl-N4-(1H-5-indazolyl)-1,4-cyclohexanediamine (PubChem CID 17838205) has the molecular formula C20H24N4 and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-N-benzyl-4-N-(1H-indazol-5-yl)cyclohexane-1,4-diamine.

Molecular Properties

Compound NameN1-benzyl-N4-(1H-5-indazolyl)-1,4-cyclohexanediamine
PubChem CID17838205
Molecular FormulaC20H24N4
Molecular Weight320.40 g/mol
Exact Mass320.20
IUPAC Name1-N-benzyl-4-N-(1H-indazol-5-yl)cyclohexane-1,4-diamine
SMILESC1CC(CCC1NCC2=CC=CC=C2)NC3=CC4=C(C=C3)NN=C4
InChIInChI=1S/C20H24N4/c1-2-4-15(5-3-1)13-21-17-6-8-18(9-7-17)23-19-10-11-20-16(12-19)14-22-24-20/h1-5,10-12,14,17-18,21,23H,6-9,13H2,(H,22,24)
InChIKeyDTWVAYWHWHWLBT-UHFFFAOYSA-N
XLogP3.90
TPSA52.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity374

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N1-benzyl-N4-(1H-5-indazolyl)-1,4-cyclohexanediamine?
The IUPAC name of N1-benzyl-N4-(1H-5-indazolyl)-1,4-cyclohexanediamine (CID 17838205) is 1-N-benzyl-4-N-(1H-indazol-5-yl)cyclohexane-1,4-diamine.
What is the SMILES notation for N1-benzyl-N4-(1H-5-indazolyl)-1,4-cyclohexanediamine?
The canonical SMILES for N1-benzyl-N4-(1H-5-indazolyl)-1,4-cyclohexanediamine is C1CC(CCC1NCC2=CC=CC=C2)NC3=CC4=C(C=C3)NN=C4.
What is the InChIKey of N1-benzyl-N4-(1H-5-indazolyl)-1,4-cyclohexanediamine?
The InChIKey is DTWVAYWHWHWLBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4/c1-2-4-15(5-3-1)13-21-17-6-8-18(9-7-17)23-19-10-11-20-16(12-19)14-22-24-20/h1-5,10-12,14,17-18,21,23H,6-9,13H2,(H,22,24).
What are the key properties of N1-benzyl-N4-(1H-5-indazolyl)-1,4-cyclohexanediamine?
N1-benzyl-N4-(1H-5-indazolyl)-1,4-cyclohexanediamine has a molecular weight of 320.40 g/mol, XLogP of 3.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N1-benzyl-N4-(1H-5-indazolyl)-1,4-cyclohexanediamine is sourced from PubChem (CID 17838205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).