3-(3,4-dichlorophenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxybenzamide

C26H27Cl2N3O3 — CID 44535324

IUPAC3-(3,4-dichlorophenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxybenzamide
SMILESCN(C)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C26H27Cl2N3O3/c1-31(2)13-12-29-26(34)23(14-17-6-4-3-5-7-17)30-25(33)19-9-11-24(32)20(15-19)18-8-10-21(27)22(28)16-18/h3-11,15-16,23,32H,12-14H2,1-2H3,(H,29,34)(H,30,33)/t23-/m0/s1
InChIKeyCIGBDANQFZUDDM-QHCPKHFHSA-N
MW500.43 g/mol
LogP4.38
Rot. Bonds9

About 3-(3,4-dichlorophenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxybenzamide

3-(3,4-dichlorophenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxybenzamide (PubChem CID 44535324) has the molecular formula C26H27Cl2N3O3 and a molecular weight of 500.43 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxybenzamide
PubChem CID44535324
Molecular FormulaC26H27Cl2N3O3
Molecular Weight500.43 g/mol
Exact Mass499.14
IUPAC Name3-(3,4-dichlorophenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxybenzamide
SMILESCN(C)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C26H27Cl2N3O3/c1-31(2)13-12-29-26(34)23(14-17-6-4-3-5-7-17)30-25(33)19-9-11-24(32)20(15-19)18-8-10-21(27)22(28)16-18/h3-11,15-16,23,32H,12-14H2,1-2H3,(H,29,34)(H,30,33)/t23-/m0/s1
InChIKeyCIGBDANQFZUDDM-QHCPKHFHSA-N
XLogP4.38
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.43
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxybenzamide?
The IUPAC name of 3-(3,4-dichlorophenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxybenzamide (CID 44535324) is 3-(3,4-dichlorophenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxybenzamide.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxybenzamide?
The canonical SMILES for 3-(3,4-dichlorophenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxybenzamide is CN(C)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(O)c(-c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxybenzamide?
The InChIKey is CIGBDANQFZUDDM-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27Cl2N3O3/c1-31(2)13-12-29-26(34)23(14-17-6-4-3-5-7-17)30-25(33)19-9-11-24(32)20(15-19)18-8-10-21(27)22(28)16-18/h3-11,15-16,23,32H,12-14H2,1-2H3,(H,29,34)(H,30,33)/t23-/m0/s1.
What are the key properties of 3-(3,4-dichlorophenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxybenzamide?
3-(3,4-dichlorophenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxybenzamide has a molecular weight of 500.43 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-3-phenylpropan-2-yl]-4-hydroxybenzamide is sourced from PubChem (CID 44535324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).