4-chloro-N-[4-[4-[[[(2R)-2,3-dihydroxypropyl]-methylamino]methyl]phenyl]cyclohexyl]-N-methylbenzamide

C25H33ClN2O3 — CID 54300037

IUPAC4-chloro-N-[4-[4-[[[(2R)-2,3-dihydroxypropyl]-methylamino]methyl]phenyl]cyclohexyl]-N-methylbenzamide
SMILESCN(Cc1ccc(C2CCC(N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1)C[C@@H](O)CO
InChIInChI=1S/C25H33ClN2O3/c1-27(16-24(30)17-29)15-18-3-5-19(6-4-18)20-9-13-23(14-10-20)28(2)25(31)21-7-11-22(26)12-8-21/h3-8,11-12,20,23-24,29-30H,9-10,13-17H2,1-2H3/t20?,23?,24-/m1/s1
InChIKeySDNVLCTUEWDXCQ-VZYOYLOZSA-N
MW445.00 g/mol
LogP3.92
Rot. Bonds8

About 4-chloro-N-[4-[4-[[[(2R)-2,3-dihydroxypropyl]-methylamino]methyl]phenyl]cyclohexyl]-N-methylbenzamide

4-chloro-N-[4-[4-[[[(2R)-2,3-dihydroxypropyl]-methylamino]methyl]phenyl]cyclohexyl]-N-methylbenzamide (PubChem CID 54300037) has the molecular formula C25H33ClN2O3 and a molecular weight of 445.00 g/mol. Its IUPAC name is 4-chloro-N-[4-[4-[[[(2R)-2,3-dihydroxypropyl]-methylamino]methyl]phenyl]cyclohexyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[4-[4-[[[(2R)-2,3-dihydroxypropyl]-methylamino]methyl]phenyl]cyclohexyl]-N-methylbenzamide
PubChem CID54300037
Molecular FormulaC25H33ClN2O3
Molecular Weight445.00 g/mol
Exact Mass444.22
IUPAC Name4-chloro-N-[4-[4-[[[(2R)-2,3-dihydroxypropyl]-methylamino]methyl]phenyl]cyclohexyl]-N-methylbenzamide
SMILESCN(Cc1ccc(C2CCC(N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1)C[C@@H](O)CO
InChIInChI=1S/C25H33ClN2O3/c1-27(16-24(30)17-29)15-18-3-5-19(6-4-18)20-9-13-23(14-10-20)28(2)25(31)21-7-11-22(26)12-8-21/h3-8,11-12,20,23-24,29-30H,9-10,13-17H2,1-2H3/t20?,23?,24-/m1/s1
InChIKeySDNVLCTUEWDXCQ-VZYOYLOZSA-N
XLogP3.92
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.00
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[4-[[[(2R)-2,3-dihydroxypropyl]-methylamino]methyl]phenyl]cyclohexyl]-N-methylbenzamide?
The IUPAC name of 4-chloro-N-[4-[4-[[[(2R)-2,3-dihydroxypropyl]-methylamino]methyl]phenyl]cyclohexyl]-N-methylbenzamide (CID 54300037) is 4-chloro-N-[4-[4-[[[(2R)-2,3-dihydroxypropyl]-methylamino]methyl]phenyl]cyclohexyl]-N-methylbenzamide.
What is the SMILES notation for 4-chloro-N-[4-[4-[[[(2R)-2,3-dihydroxypropyl]-methylamino]methyl]phenyl]cyclohexyl]-N-methylbenzamide?
The canonical SMILES for 4-chloro-N-[4-[4-[[[(2R)-2,3-dihydroxypropyl]-methylamino]methyl]phenyl]cyclohexyl]-N-methylbenzamide is CN(Cc1ccc(C2CCC(N(C)C(=O)c3ccc(Cl)cc3)CC2)cc1)C[C@@H](O)CO.
What is the InChIKey of 4-chloro-N-[4-[4-[[[(2R)-2,3-dihydroxypropyl]-methylamino]methyl]phenyl]cyclohexyl]-N-methylbenzamide?
The InChIKey is SDNVLCTUEWDXCQ-VZYOYLOZSA-N. The full InChI is InChI=1S/C25H33ClN2O3/c1-27(16-24(30)17-29)15-18-3-5-19(6-4-18)20-9-13-23(14-10-20)28(2)25(31)21-7-11-22(26)12-8-21/h3-8,11-12,20,23-24,29-30H,9-10,13-17H2,1-2H3/t20?,23?,24-/m1/s1.
What are the key properties of 4-chloro-N-[4-[4-[[[(2R)-2,3-dihydroxypropyl]-methylamino]methyl]phenyl]cyclohexyl]-N-methylbenzamide?
4-chloro-N-[4-[4-[[[(2R)-2,3-dihydroxypropyl]-methylamino]methyl]phenyl]cyclohexyl]-N-methylbenzamide has a molecular weight of 445.00 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[4-[[[(2R)-2,3-dihydroxypropyl]-methylamino]methyl]phenyl]cyclohexyl]-N-methylbenzamide is sourced from PubChem (CID 54300037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).