4-chloro-N-(2,2-dimethylpropyl)-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]benzamide

C29H41ClN2O2 — CID 67809705

IUPAC4-chloro-N-(2,2-dimethylpropyl)-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]benzamide
SMILESCNCc1cc(CCCO)ccc1C1CCC(N(CC(C)(C)C)C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H41ClN2O2/c1-29(2,3)20-32(28(34)23-8-12-25(30)13-9-23)26-14-10-22(11-15-26)27-16-7-21(6-5-17-33)18-24(27)19-31-4/h7-9,12-13,16,18,22,26,31,33H,5-6,10-11,14-15,17,19-20H2,1-4H3
InChIKeyMAQZPOBVNVXCMF-UHFFFAOYSA-N
MW485.11 g/mol
LogP6.20
Rot. Bonds9

About 4-chloro-N-(2,2-dimethylpropyl)-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]benzamide

4-chloro-N-(2,2-dimethylpropyl)-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]benzamide (PubChem CID 67809705) has the molecular formula C29H41ClN2O2 and a molecular weight of 485.11 g/mol. Its IUPAC name is 4-chloro-N-(2,2-dimethylpropyl)-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-(2,2-dimethylpropyl)-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]benzamide
PubChem CID67809705
Molecular FormulaC29H41ClN2O2
Molecular Weight485.11 g/mol
Exact Mass484.29
IUPAC Name4-chloro-N-(2,2-dimethylpropyl)-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]benzamide
SMILESCNCc1cc(CCCO)ccc1C1CCC(N(CC(C)(C)C)C(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C29H41ClN2O2/c1-29(2,3)20-32(28(34)23-8-12-25(30)13-9-23)26-14-10-22(11-15-26)27-16-7-21(6-5-17-33)18-24(27)19-31-4/h7-9,12-13,16,18,22,26,31,33H,5-6,10-11,14-15,17,19-20H2,1-4H3
InChIKeyMAQZPOBVNVXCMF-UHFFFAOYSA-N
XLogP6.20
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.11
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,2-dimethylpropyl)-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]benzamide?
The IUPAC name of 4-chloro-N-(2,2-dimethylpropyl)-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]benzamide (CID 67809705) is 4-chloro-N-(2,2-dimethylpropyl)-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]benzamide.
What is the SMILES notation for 4-chloro-N-(2,2-dimethylpropyl)-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]benzamide?
The canonical SMILES for 4-chloro-N-(2,2-dimethylpropyl)-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]benzamide is CNCc1cc(CCCO)ccc1C1CCC(N(CC(C)(C)C)C(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 4-chloro-N-(2,2-dimethylpropyl)-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]benzamide?
The InChIKey is MAQZPOBVNVXCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41ClN2O2/c1-29(2,3)20-32(28(34)23-8-12-25(30)13-9-23)26-14-10-22(11-15-26)27-16-7-21(6-5-17-33)18-24(27)19-31-4/h7-9,12-13,16,18,22,26,31,33H,5-6,10-11,14-15,17,19-20H2,1-4H3.
What are the key properties of 4-chloro-N-(2,2-dimethylpropyl)-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]benzamide?
4-chloro-N-(2,2-dimethylpropyl)-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]benzamide has a molecular weight of 485.11 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,2-dimethylpropyl)-N-[4-[4-(3-hydroxypropyl)-2-(methylaminomethyl)phenyl]cyclohexyl]benzamide is sourced from PubChem (CID 67809705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).