4-chloro-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide

C26H35ClN2O2 — CID 19381392

IUPAC4-chloro-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide
SMILESCc1cc(C(=O)N(C)C2CCC(c3ccc(CNCCCCO)cc3)CC2)ccc1Cl
InChIInChI=1S/C26H35ClN2O2/c1-19-17-23(11-14-25(19)27)26(31)29(2)24-12-9-22(10-13-24)21-7-5-20(6-8-21)18-28-15-3-4-16-30/h5-8,11,14,17,22,24,28,30H,3-4,9-10,12-13,15-16,18H2,1-2H3
InChIKeyBOWORHIWCKZWMJ-UHFFFAOYSA-N
MW443.03 g/mol
LogP5.31
Rot. Bonds9

About 4-chloro-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide

4-chloro-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide (PubChem CID 19381392) has the molecular formula C26H35ClN2O2 and a molecular weight of 443.03 g/mol. Its IUPAC name is 4-chloro-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide
PubChem CID19381392
Molecular FormulaC26H35ClN2O2
Molecular Weight443.03 g/mol
Exact Mass442.24
IUPAC Name4-chloro-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide
SMILESCc1cc(C(=O)N(C)C2CCC(c3ccc(CNCCCCO)cc3)CC2)ccc1Cl
InChIInChI=1S/C26H35ClN2O2/c1-19-17-23(11-14-25(19)27)26(31)29(2)24-12-9-22(10-13-24)21-7-5-20(6-8-21)18-28-15-3-4-16-30/h5-8,11,14,17,22,24,28,30H,3-4,9-10,12-13,15-16,18H2,1-2H3
InChIKeyBOWORHIWCKZWMJ-UHFFFAOYSA-N
XLogP5.31
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.03
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Azd-9056
CID 10161381
AZD-9056 hydrochloride
CID 10161380
Bibx-79
CID 501396
N-(1-(4-chlorophenyl)-3-(dimethylamino)propyl)-4-phenylbenzamide
CID 11663047
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 24758176
6-chloro-N3-cyclopropyl-N4'-(cyclopropylmethyl)-1,1'-biphenyl-3,4'-dicarboxamide
CID 44578564
3-(4-chlorophenyl)-N-[1-(4-chlorophenyl)-3-(dimethylamino)propyl]benzamide;hydrochloride
CID 45482435
3-(4-chlorophenyl)-N-[3-(dimethylamino)-1-(4-methylphenyl)propyl]benzamide;hydrochloride
CID 45482437
N-[(1S)-1-(4-chlorophenyl)-3-(dimethylamino)propyl]-4-phenylbenzamide
CID 11696838
N-[3-(4-chlorophenyl)-1-oxo-1-(propylamino)propan-2-yl]-4-phenylbenzamide
CID 44142917
4''-Chloro-4-(4-phenyl-but-1-enyl)-biphenyl-2-carboxylic acid ethylamide
CID 44290071
N-[(1S)-1-(4-chlorophenyl)-3-(dimethylamino)propyl]-4-phenylbenzamide;hydrochloride
CID 45481581

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide?
The IUPAC name of 4-chloro-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide (CID 19381392) is 4-chloro-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide.
What is the SMILES notation for 4-chloro-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide?
The canonical SMILES for 4-chloro-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide is Cc1cc(C(=O)N(C)C2CCC(c3ccc(CNCCCCO)cc3)CC2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide?
The InChIKey is BOWORHIWCKZWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35ClN2O2/c1-19-17-23(11-14-25(19)27)26(31)29(2)24-12-9-22(10-13-24)21-7-5-20(6-8-21)18-28-15-3-4-16-30/h5-8,11,14,17,22,24,28,30H,3-4,9-10,12-13,15-16,18H2,1-2H3.
What are the key properties of 4-chloro-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide?
4-chloro-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide has a molecular weight of 443.03 g/mol, XLogP of 5.31, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[4-[(4-hydroxybutylamino)methyl]phenyl]cyclohexyl]-N,3-dimethylbenzamide is sourced from PubChem (CID 19381392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).