4-[3-chloro-5-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]benzamide;hydrochloride

C22H28Cl2N2O — CID 68604148

IUPAC4-[3-chloro-5-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]benzamide;hydrochloride
SMILESCC1(C)CCC(NCc2cc(Cl)cc(-c3ccc(C(N)=O)cc3)c2)CC1.Cl
InChIInChI=1S/C22H27ClN2O.ClH/c1-22(2)9-7-20(8-10-22)25-14-15-11-18(13-19(23)12-15)16-3-5-17(6-4-16)21(24)26;/h3-6,11-13,20,25H,7-10,14H2,1-2H3,(H2,24,26);1H
InChIKeyZSTOGWZNHYHPQO-UHFFFAOYSA-N
MW407.39 g/mol
LogP5.59
Rot. Bonds5

About 4-[3-chloro-5-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]benzamide;hydrochloride

4-[3-chloro-5-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]benzamide;hydrochloride (PubChem CID 68604148) has the molecular formula C22H28Cl2N2O and a molecular weight of 407.39 g/mol. Its IUPAC name is 4-[3-chloro-5-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]benzamide;hydrochloride.

Molecular Properties

Compound Name4-[3-chloro-5-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]benzamide;hydrochloride
PubChem CID68604148
Molecular FormulaC22H28Cl2N2O
Molecular Weight407.39 g/mol
Exact Mass406.16
IUPAC Name4-[3-chloro-5-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]benzamide;hydrochloride
SMILESCC1(C)CCC(NCc2cc(Cl)cc(-c3ccc(C(N)=O)cc3)c2)CC1.Cl
InChIInChI=1S/C22H27ClN2O.ClH/c1-22(2)9-7-20(8-10-22)25-14-15-11-18(13-19(23)12-15)16-3-5-17(6-4-16)21(24)26;/h3-6,11-13,20,25H,7-10,14H2,1-2H3,(H2,24,26);1H
InChIKeyZSTOGWZNHYHPQO-UHFFFAOYSA-N
XLogP5.59
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.39
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]benzamide;hydrochloride?
The IUPAC name of 4-[3-chloro-5-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]benzamide;hydrochloride (CID 68604148) is 4-[3-chloro-5-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]benzamide;hydrochloride.
What is the SMILES notation for 4-[3-chloro-5-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]benzamide;hydrochloride?
The canonical SMILES for 4-[3-chloro-5-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]benzamide;hydrochloride is CC1(C)CCC(NCc2cc(Cl)cc(-c3ccc(C(N)=O)cc3)c2)CC1.Cl.
What is the InChIKey of 4-[3-chloro-5-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]benzamide;hydrochloride?
The InChIKey is ZSTOGWZNHYHPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O.ClH/c1-22(2)9-7-20(8-10-22)25-14-15-11-18(13-19(23)12-15)16-3-5-17(6-4-16)21(24)26;/h3-6,11-13,20,25H,7-10,14H2,1-2H3,(H2,24,26);1H.
What are the key properties of 4-[3-chloro-5-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]benzamide;hydrochloride?
4-[3-chloro-5-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]benzamide;hydrochloride has a molecular weight of 407.39 g/mol, XLogP of 5.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-[[(4,4-dimethylcyclohexyl)amino]methyl]phenyl]benzamide;hydrochloride is sourced from PubChem (CID 68604148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).