2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-[(4-methylphenyl)methyl]acetamide

C27H32ClN3O2 — CID 11091850

IUPAC2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cc2ccc(NC[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C27H32ClN3O2/c1-19-6-8-22(9-7-19)17-31-27(33)14-21-10-12-25(13-11-21)30-16-20(2)29-18-26(32)23-4-3-5-24(28)15-23/h3-13,15,20,26,29-30,32H,14,16-18H2,1-2H3,(H,31,33)/t20-,26+/m1/s1
InChIKeyPHRSTEUVRCQEGQ-IBVKSMDESA-N
MW466.03 g/mol
LogP4.63
Rot. Bonds11

About 2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-[(4-methylphenyl)methyl]acetamide

2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 11091850) has the molecular formula C27H32ClN3O2 and a molecular weight of 466.03 g/mol. Its IUPAC name is 2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID11091850
Molecular FormulaC27H32ClN3O2
Molecular Weight466.03 g/mol
Exact Mass465.22
IUPAC Name2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cc2ccc(NC[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIInChI=1S/C27H32ClN3O2/c1-19-6-8-22(9-7-19)17-31-27(33)14-21-10-12-25(13-11-21)30-16-20(2)29-18-26(32)23-4-3-5-24(28)15-23/h3-13,15,20,26,29-30,32H,14,16-18H2,1-2H3,(H,31,33)/t20-,26+/m1/s1
InChIKeyPHRSTEUVRCQEGQ-IBVKSMDESA-N
XLogP4.63
TPSA73.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.03
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-[(4-methylphenyl)methyl]acetamide (CID 11091850) is 2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)Cc2ccc(NC[C@@H](C)NC[C@H](O)c3cccc(Cl)c3)cc2)cc1.
What is the InChIKey of 2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is PHRSTEUVRCQEGQ-IBVKSMDESA-N. The full InChI is InChI=1S/C27H32ClN3O2/c1-19-6-8-22(9-7-19)17-31-27(33)14-21-10-12-25(13-11-21)30-16-20(2)29-18-26(32)23-4-3-5-24(28)15-23/h3-13,15,20,26,29-30,32H,14,16-18H2,1-2H3,(H,31,33)/t20-,26+/m1/s1.
What are the key properties of 2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-[(4-methylphenyl)methyl]acetamide?
2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 466.03 g/mol, XLogP of 4.63, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]propyl]amino]phenyl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 11091850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).