(2S)-N-(3,5-dichlorophenyl)-2-(3-oxopiperazin-1-ium-1-yl)-2-phenylacetamide

C18H18Cl2N3O2+ — CID 2450954

IUPAC(2S)-N-(3,5-dichlorophenyl)-2-(3-oxopiperazin-1-ium-1-yl)-2-phenylacetamide
SMILESO=C1C[NH+]([C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)CCN1
InChIInChI=1S/C18H17Cl2N3O2/c19-13-8-14(20)10-15(9-13)22-18(25)17(12-4-2-1-3-5-12)23-7-6-21-16(24)11-23/h1-5,8-10,17H,6-7,11H2,(H,21,24)(H,22,25)/p+1/t17-/m0/s1
InChIKeyRCKYPJNKCMVVCI-KRWDZBQOSA-O
MW379.27 g/mol
LogP1.69
Rot. Bonds4

About (2S)-N-(3,5-dichlorophenyl)-2-(3-oxopiperazin-1-ium-1-yl)-2-phenylacetamide

(2S)-N-(3,5-dichlorophenyl)-2-(3-oxopiperazin-1-ium-1-yl)-2-phenylacetamide (PubChem CID 2450954) has the molecular formula C18H18Cl2N3O2+ and a molecular weight of 379.27 g/mol. Its IUPAC name is (2S)-N-(3,5-dichlorophenyl)-2-(3-oxopiperazin-1-ium-1-yl)-2-phenylacetamide.

Molecular Properties

Compound Name(2S)-N-(3,5-dichlorophenyl)-2-(3-oxopiperazin-1-ium-1-yl)-2-phenylacetamide
PubChem CID2450954
Molecular FormulaC18H18Cl2N3O2+
Molecular Weight379.27 g/mol
Exact Mass378.08
IUPAC Name(2S)-N-(3,5-dichlorophenyl)-2-(3-oxopiperazin-1-ium-1-yl)-2-phenylacetamide
SMILESO=C1C[NH+]([C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)CCN1
InChIInChI=1S/C18H17Cl2N3O2/c19-13-8-14(20)10-15(9-13)22-18(25)17(12-4-2-1-3-5-12)23-7-6-21-16(24)11-23/h1-5,8-10,17H,6-7,11H2,(H,21,24)(H,22,25)/p+1/t17-/m0/s1
InChIKeyRCKYPJNKCMVVCI-KRWDZBQOSA-O
XLogP1.69
TPSA62.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.27
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-N-cyclopropyl-2-(3-oxopiperazin-1-ium-1-yl)-2-phenylacetamide
CID 9042971
(2R)-N-(3,5-dichlorophenyl)-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)-2-phenylacetamide
CID 2476808
N-(3,5-dichlorophenyl)-2-(3-oxopiperazin-1-ium-1-yl)acetamide
CID 2113838
(2S)-N-naphthalen-2-yl-2-(3-oxopiperazin-1-ium-1-yl)propanamide
CID 8516516
(2S)-N-(3,5-dichlorophenyl)-2-phenyl-2-piperidin-1-ylacetamide
CID 2563626
(2S)-N-(3,5-dichlorophenyl)-2-(3-oxopiperazin-1-yl)propanamide
CID 8516323
(2S)-N-(3-chloro-4-methylphenyl)-2-(3-oxopiperazin-1-yl)-2-phenylacetamide
CID 2657012
N-(3,5-dichlorophenyl)-2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-2-phenylacetamide
CID 135502847
(2R)-N-(3,5-dichlorophenyl)-2-[[2-(methylamino)-2-oxoethyl]amino]-2-phenylacetamide
CID 8771892
N-(3,5-dichlorophenyl)-2-phenyl-2-(prop-2-enylamino)acetamide
CID 4883750
(2S)-N-(3,5-dichlorophenyl)-2-phenyl-2-(prop-2-enylamino)acetamide
CID 2494683
(2R)-N-(3-chloro-4-methylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-2-phenylacetamide
CID 2448804

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,5-dichlorophenyl)-2-(3-oxopiperazin-1-ium-1-yl)-2-phenylacetamide?
The IUPAC name of (2S)-N-(3,5-dichlorophenyl)-2-(3-oxopiperazin-1-ium-1-yl)-2-phenylacetamide (CID 2450954) is (2S)-N-(3,5-dichlorophenyl)-2-(3-oxopiperazin-1-ium-1-yl)-2-phenylacetamide.
What is the SMILES notation for (2S)-N-(3,5-dichlorophenyl)-2-(3-oxopiperazin-1-ium-1-yl)-2-phenylacetamide?
The canonical SMILES for (2S)-N-(3,5-dichlorophenyl)-2-(3-oxopiperazin-1-ium-1-yl)-2-phenylacetamide is O=C1C[NH+]([C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)c2ccccc2)CCN1.
What is the InChIKey of (2S)-N-(3,5-dichlorophenyl)-2-(3-oxopiperazin-1-ium-1-yl)-2-phenylacetamide?
The InChIKey is RCKYPJNKCMVVCI-KRWDZBQOSA-O. The full InChI is InChI=1S/C18H17Cl2N3O2/c19-13-8-14(20)10-15(9-13)22-18(25)17(12-4-2-1-3-5-12)23-7-6-21-16(24)11-23/h1-5,8-10,17H,6-7,11H2,(H,21,24)(H,22,25)/p+1/t17-/m0/s1.
What are the key properties of (2S)-N-(3,5-dichlorophenyl)-2-(3-oxopiperazin-1-ium-1-yl)-2-phenylacetamide?
(2S)-N-(3,5-dichlorophenyl)-2-(3-oxopiperazin-1-ium-1-yl)-2-phenylacetamide has a molecular weight of 379.27 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,5-dichlorophenyl)-2-(3-oxopiperazin-1-ium-1-yl)-2-phenylacetamide is sourced from PubChem (CID 2450954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).