2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide

C27H34N4O2 — CID 11178341

IUPAC2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cc2cccc(C[C@@H](C)NC[C@H](O)c3ccc(N)nc3)c2)cc1C
InChIInChI=1S/C27H34N4O2/c1-18-7-8-23(11-19(18)2)15-31-27(33)14-22-6-4-5-21(13-22)12-20(3)29-17-25(32)24-9-10-26(28)30-16-24/h4-11,13,16,20,25,29,32H,12,14-15,17H2,1-3H3,(H2,28,30)(H,31,33)/t20-,25+/m1/s1
InChIKeySBGFKFIFWKTORP-NLFFAJNJSA-N
MW446.60 g/mol
LogP3.39
Rot. Bonds10

About 2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide

2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide (PubChem CID 11178341) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide
PubChem CID11178341
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)Cc2cccc(C[C@@H](C)NC[C@H](O)c3ccc(N)nc3)c2)cc1C
InChIInChI=1S/C27H34N4O2/c1-18-7-8-23(11-19(18)2)15-31-27(33)14-22-6-4-5-21(13-22)12-20(3)29-17-25(32)24-9-10-26(28)30-16-24/h4-11,13,16,20,25,29,32H,12,14-15,17H2,1-3H3,(H2,28,30)(H,31,33)/t20-,25+/m1/s1
InChIKeySBGFKFIFWKTORP-NLFFAJNJSA-N
XLogP3.39
TPSA100.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide?
The IUPAC name of 2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide (CID 11178341) is 2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide?
The canonical SMILES for 2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)Cc2cccc(C[C@@H](C)NC[C@H](O)c3ccc(N)nc3)c2)cc1C.
What is the InChIKey of 2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide?
The InChIKey is SBGFKFIFWKTORP-NLFFAJNJSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-18-7-8-23(11-19(18)2)15-31-27(33)14-22-6-4-5-21(13-22)12-20(3)29-17-25(32)24-9-10-26(28)30-16-24/h4-11,13,16,20,25,29,32H,12,14-15,17H2,1-3H3,(H2,28,30)(H,31,33)/t20-,25+/m1/s1.
What are the key properties of 2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide?
2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide has a molecular weight of 446.60 g/mol, XLogP of 3.39, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-2-[[(2R)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(3,4-dimethylphenyl)methyl]acetamide is sourced from PubChem (CID 11178341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).