1-N,4-N-bis(benzotriazol-2-yl)cyclohexane-1,4-dicarboxamide

C20H20N8O2 — CID 171722340

IUPAC1-N,4-N-bis(benzotriazol-2-yl)cyclohexane-1,4-dicarboxamide
SMILESO=C(Nn1nc2ccccc2n1)C1CCC(C(=O)Nn2nc3ccccc3n2)CC1
InChIInChI=1S/C20H20N8O2/c29-19(25-27-21-15-5-1-2-6-16(15)22-27)13-9-11-14(12-10-13)20(30)26-28-23-17-7-3-4-8-18(17)24-28/h1-8,13-14H,9-12H2,(H,25,29)(H,26,30)
InChIKeyPAEQCZQDVOORMH-UHFFFAOYSA-N
MW404.43 g/mol
LogP1.82
Rot. Bonds4

About 1-N,4-N-bis(benzotriazol-2-yl)cyclohexane-1,4-dicarboxamide

1-N,4-N-bis(benzotriazol-2-yl)cyclohexane-1,4-dicarboxamide (PubChem CID 171722340) has the molecular formula C20H20N8O2 and a molecular weight of 404.43 g/mol. Its IUPAC name is 1-N,4-N-bis(benzotriazol-2-yl)cyclohexane-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis(benzotriazol-2-yl)cyclohexane-1,4-dicarboxamide
PubChem CID171722340
Molecular FormulaC20H20N8O2
Molecular Weight404.43 g/mol
Exact Mass404.17
IUPAC Name1-N,4-N-bis(benzotriazol-2-yl)cyclohexane-1,4-dicarboxamide
SMILESO=C(Nn1nc2ccccc2n1)C1CCC(C(=O)Nn2nc3ccccc3n2)CC1
InChIInChI=1S/C20H20N8O2/c29-19(25-27-21-15-5-1-2-6-16(15)22-27)13-9-11-14(12-10-13)20(30)26-28-23-17-7-3-4-8-18(17)24-28/h1-8,13-14H,9-12H2,(H,25,29)(H,26,30)
InChIKeyPAEQCZQDVOORMH-UHFFFAOYSA-N
XLogP1.82
TPSA119.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 171722456
N-(2-chlorophenyl)cyclopropanecarboxamide
CID 849222
N-(1H-benzimidazol-2-yl)-4-hydroxycyclohexane-1-carboxamide
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N-[5-[3-(2-hydroxyphenyl)cyclobutyl]pyrazol-1-yl]cyclopropanecarboxamide
CID 91427346
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
4-(1H-benzimidazol-2-ylamino)-N-methylcyclohexane-1-carboxamide
CID 18732356
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CID 26798961
N-[(3aR,4R,7R,7aS)-1,3-dioxo-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindol-2-yl]cyclopropanecarboxamide
CID 6554138
N-(2-ethyl-4-oxoquinazolin-3-yl)cycloheptanecarboxamide
CID 24823328
N'-[2-(4-oxoquinazolin-3-yl)acetyl]cyclopropanecarbohydrazide
CID 26799065
N-pyrrolo[2,3-b]pyridin-1-ylcyclopropanecarboxamide
CID 163598022

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis(benzotriazol-2-yl)cyclohexane-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis(benzotriazol-2-yl)cyclohexane-1,4-dicarboxamide (CID 171722340) is 1-N,4-N-bis(benzotriazol-2-yl)cyclohexane-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis(benzotriazol-2-yl)cyclohexane-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis(benzotriazol-2-yl)cyclohexane-1,4-dicarboxamide is O=C(Nn1nc2ccccc2n1)C1CCC(C(=O)Nn2nc3ccccc3n2)CC1.
What is the InChIKey of 1-N,4-N-bis(benzotriazol-2-yl)cyclohexane-1,4-dicarboxamide?
The InChIKey is PAEQCZQDVOORMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N8O2/c29-19(25-27-21-15-5-1-2-6-16(15)22-27)13-9-11-14(12-10-13)20(30)26-28-23-17-7-3-4-8-18(17)24-28/h1-8,13-14H,9-12H2,(H,25,29)(H,26,30).
What are the key properties of 1-N,4-N-bis(benzotriazol-2-yl)cyclohexane-1,4-dicarboxamide?
1-N,4-N-bis(benzotriazol-2-yl)cyclohexane-1,4-dicarboxamide has a molecular weight of 404.43 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis(benzotriazol-2-yl)cyclohexane-1,4-dicarboxamide is sourced from PubChem (CID 171722340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).