3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride

C26H41Cl2N3O2 — CID 45489136

IUPAC3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride
SMILESCl.O=C(NCCN1CCCCC1)c1ccc(OC2CCN(CC3CCCCC3)CC2)c(Cl)c1
InChIInChI=1S/C26H40ClN3O2.ClH/c27-24-19-22(26(31)28-13-18-29-14-5-2-6-15-29)9-10-25(24)32-23-11-16-30(17-12-23)20-21-7-3-1-4-8-21;/h9-10,19,21,23H,1-8,11-18,20H2,(H,28,31);1H
InChIKeyCBJYFMGKNSYSKF-UHFFFAOYSA-N
MW498.54 g/mol
LogP5.40
Rot. Bonds8

About 3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride

3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride (PubChem CID 45489136) has the molecular formula C26H41Cl2N3O2 and a molecular weight of 498.54 g/mol. Its IUPAC name is 3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride
PubChem CID45489136
Molecular FormulaC26H41Cl2N3O2
Molecular Weight498.54 g/mol
Exact Mass497.26
IUPAC Name3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride
SMILESCl.O=C(NCCN1CCCCC1)c1ccc(OC2CCN(CC3CCCCC3)CC2)c(Cl)c1
InChIInChI=1S/C26H40ClN3O2.ClH/c27-24-19-22(26(31)28-13-18-29-14-5-2-6-15-29)9-10-25(24)32-23-11-16-30(17-12-23)20-21-7-3-1-4-8-21;/h9-10,19,21,23H,1-8,11-18,20H2,(H,28,31);1H
InChIKeyCBJYFMGKNSYSKF-UHFFFAOYSA-N
XLogP5.40
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.54
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride?
The IUPAC name of 3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride (CID 45489136) is 3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride.
What is the SMILES notation for 3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride?
The canonical SMILES for 3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride is Cl.O=C(NCCN1CCCCC1)c1ccc(OC2CCN(CC3CCCCC3)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride?
The InChIKey is CBJYFMGKNSYSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40ClN3O2.ClH/c27-24-19-22(26(31)28-13-18-29-14-5-2-6-15-29)9-10-25(24)32-23-11-16-30(17-12-23)20-21-7-3-1-4-8-21;/h9-10,19,21,23H,1-8,11-18,20H2,(H,28,31);1H.
What are the key properties of 3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride?
3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride has a molecular weight of 498.54 g/mol, XLogP of 5.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[1-(cyclohexylmethyl)piperidin-4-yl]oxy-N-(2-piperidin-1-ylethyl)benzamide;hydrochloride is sourced from PubChem (CID 45489136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).