4-(but-3-enylamino)-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide dichloride

C18H27Cl2N3O-2 — CID 10090644

IUPAC4-(but-3-enylamino)-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide dichloride
SMILESC=CCCNC1CCC(C(=O)NCCc2ccccn2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C18H27N3O.2ClH/c1-2-3-12-19-17-9-7-15(8-10-17)18(22)21-14-11-16-6-4-5-13-20-16;;/h2,4-6,13,15,17,19H,1,3,7-12,14H2,(H,21,22);2*1H/p-2
InChIKeyOZWRZYLDZOPAAY-UHFFFAOYSA-L
MW372.34 g/mol
LogP-3.53
Rot. Bonds8

About 4-(but-3-enylamino)-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide dichloride

4-(but-3-enylamino)-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide dichloride (PubChem CID 10090644) has the molecular formula C18H27Cl2N3O-2 and a molecular weight of 372.34 g/mol. Its IUPAC name is 4-(but-3-enylamino)-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide dichloride.

Molecular Properties

Compound Name4-(but-3-enylamino)-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide dichloride
PubChem CID10090644
Molecular FormulaC18H27Cl2N3O-2
Molecular Weight372.34 g/mol
Exact Mass371.15
IUPAC Name4-(but-3-enylamino)-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide dichloride
SMILESC=CCCNC1CCC(C(=O)NCCc2ccccn2)CC1.[Cl-].[Cl-]
InChIInChI=1S/C18H27N3O.2ClH/c1-2-3-12-19-17-9-7-15(8-10-17)18(22)21-14-11-16-6-4-5-13-20-16;;/h2,4-6,13,15,17,19H,1,3,7-12,14H2,(H,21,22);2*1H/p-2
InChIKeyOZWRZYLDZOPAAY-UHFFFAOYSA-L
XLogP-3.53
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.34
LogP ≤ 5-3.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide
CID 112530288
N-(2-pyridin-2-ylethyl)cyclopentanecarboxamide
CID 110872250
N-(2-pyridin-2-ylethyl)oxane-4-carboxamide
CID 51073128
cis-(1R,3S)-3-(2-pyridin-2-ylethylcarbamoyl)cyclopentane-1-carboxylic acid
CID 74235631
4-(but-3-enylamino)-N-pyridin-3-ylcyclohexane-1-carboxamide dichloride
CID 10405208
4-N-cyclopropyl-1-N-(pyridin-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109144683
1-(1-prop-2-enylbenzimidazol-2-yl)-N-(2-pyridin-2-ylethyl)piperidine-4-carboxamide
CID 46106507
(1S)-3-methyl-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide
CID 178156221
3-methyl-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide;propane
CID 144736514
N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]cyclobutanecarboxamide
CID 111752286
1-[(E)-3-phenylprop-2-enoyl]-N-(2-pyridin-2-ylethyl)piperidine-4-carboxamide
CID 24644222
4-N-(2-pyridin-2-ylethyl)cyclohexane-1,4-diamine
CID 79724278

Frequently Asked Questions

What is the IUPAC name of 4-(but-3-enylamino)-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide dichloride?
The IUPAC name of 4-(but-3-enylamino)-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide dichloride (CID 10090644) is 4-(but-3-enylamino)-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide dichloride.
What is the SMILES notation for 4-(but-3-enylamino)-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide dichloride?
The canonical SMILES for 4-(but-3-enylamino)-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide dichloride is C=CCCNC1CCC(C(=O)NCCc2ccccn2)CC1.[Cl-].[Cl-].
What is the InChIKey of 4-(but-3-enylamino)-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide dichloride?
The InChIKey is OZWRZYLDZOPAAY-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H27N3O.2ClH/c1-2-3-12-19-17-9-7-15(8-10-17)18(22)21-14-11-16-6-4-5-13-20-16;;/h2,4-6,13,15,17,19H,1,3,7-12,14H2,(H,21,22);2*1H/p-2.
What are the key properties of 4-(but-3-enylamino)-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide dichloride?
4-(but-3-enylamino)-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide dichloride has a molecular weight of 372.34 g/mol, XLogP of -3.53, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(but-3-enylamino)-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide dichloride is sourced from PubChem (CID 10090644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).