3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide

C23H28Cl2N4O3 — CID 44562496

IUPAC3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide
SMILESNCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CO)CC1
InChIInChI=1S/C23H28Cl2N4O3/c24-18-6-5-16(19(25)14-18)13-20(27-22(31)7-8-26)23(32)29-11-9-28(10-12-29)21-4-2-1-3-17(21)15-30/h1-6,14,20,30H,7-13,15,26H2,(H,27,31)/t20-/m1/s1
InChIKeyXWIGXULVTTVXCY-HXUWFJFHSA-N
MW479.41 g/mol
LogP2.21
Rot. Bonds8

About 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide

3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide (PubChem CID 44562496) has the molecular formula C23H28Cl2N4O3 and a molecular weight of 479.41 g/mol. Its IUPAC name is 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide
PubChem CID44562496
Molecular FormulaC23H28Cl2N4O3
Molecular Weight479.41 g/mol
Exact Mass478.15
IUPAC Name3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide
SMILESNCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CO)CC1
InChIInChI=1S/C23H28Cl2N4O3/c24-18-6-5-16(19(25)14-18)13-20(27-22(31)7-8-26)23(32)29-11-9-28(10-12-29)21-4-2-1-3-17(21)15-30/h1-6,14,20,30H,7-13,15,26H2,(H,27,31)/t20-/m1/s1
InChIKeyXWIGXULVTTVXCY-HXUWFJFHSA-N
XLogP2.21
TPSA98.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.41
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(1R)-1-hydroxyethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11249788
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-[(1S)-1-hydroxyethyl]phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11341811
3-amino-N-((R)-3-(2,4-dichlorophenyl)-1-(4-(2-((1-methoxypropan-2-ylamino)methyl)phenyl)piperazin-1-yl)-1-oxopropan-2-yl)propanamide
CID 44412898
(3R)-N-[(2R)-3-(4-chlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 11237928
3-amino-N-((R)-3-(2,4-dichlorophenyl)-1-(4-(2-(1-hydroxy-3-methylbutyl)phenyl)piperazin-1-yl)-1-oxopropan-2-yl)propanamide
CID 25058412
N-((R)-3-(2,4-dichlorophenyl)-1-(4-(2-(1-hydroxy-3-methylbutyl)phenyl)piperazin-1-yl)-1-oxopropan-2-yl)-2-(dimethylamino)acetamide
CID 25211670
3-amino-N-(1-(2-(4-(3-(2,4-dichlorophenyl)propanoyl)piperazin-1-yl)-5-fluorophenyl)-2-ethoxyethyl)propanamide
CID 44415377
1-(4-(2-(1-(2-Aminoethylamino)-2-(benzyloxy)ethyl)-4-fluorophenyl)piperazin-1-yl)-3-(2,4-dichlorophenyl)propan-1-one
CID 44415388
3-amino-N-(2-(benzyloxy)-1-(2-(4-(3-(2,4-dichlorophenyl)propanoyl)piperazin-1-yl)-5-fluorophenyl)ethyl)propanamide
CID 44415398
1-(4-(2-(1-Amino-2-ethoxyethyl)-4-fluorophenyl)piperazin-1-yl)-3-(2,4-dichlorophenyl)propan-1-one
CID 44415429
1-(4-(2-(1-Amino-2-(benzyloxy)ethyl)-4-fluorophenyl)piperazin-1-yl)-3-(2,4-dichlorophenyl)propan-1-one
CID 44415430
(R)-N-(3-(2,4-dichlorophenyl)-1-(4-(2-(3-hydroxypentan-3-yl)phenyl)piperazin-1-yl)-1-oxopropan-2-yl)-2-(methylamino)acetamide
CID 44562286

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide?
The IUPAC name of 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide (CID 44562496) is 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide?
The canonical SMILES for 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide is NCCC(=O)N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1CCN(c2ccccc2CO)CC1.
What is the InChIKey of 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide?
The InChIKey is XWIGXULVTTVXCY-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H28Cl2N4O3/c24-18-6-5-16(19(25)14-18)13-20(27-22(31)7-8-26)23(32)29-11-9-28(10-12-29)21-4-2-1-3-17(21)15-30/h1-6,14,20,30H,7-13,15,26H2,(H,27,31)/t20-/m1/s1.
What are the key properties of 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide?
3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide has a molecular weight of 479.41 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-(hydroxymethyl)phenyl]piperazin-1-yl]-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 44562496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).