(2S)-N-[3-(dimethylamino)-2-methylphenyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide

C18H28N4O2 — CID 99826136

IUPAC(2S)-N-[3-(dimethylamino)-2-methylphenyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
SMILESCc1c(NC(=O)N2CCNC(=O)[C@@H]2CC(C)C)cccc1N(C)C
InChIInChI=1S/C18H28N4O2/c1-12(2)11-16-17(23)19-9-10-22(16)18(24)20-14-7-6-8-15(13(14)3)21(4)5/h6-8,12,16H,9-11H2,1-5H3,(H,19,23)(H,20,24)/t16-/m0/s1
InChIKeyVTVVRRXYBYUXPG-INIZCTEOSA-N
MW332.45 g/mol
LogP2.44
Rot. Bonds4

About (2S)-N-[3-(dimethylamino)-2-methylphenyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide

(2S)-N-[3-(dimethylamino)-2-methylphenyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide (PubChem CID 99826136) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is (2S)-N-[3-(dimethylamino)-2-methylphenyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-[3-(dimethylamino)-2-methylphenyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
PubChem CID99826136
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name(2S)-N-[3-(dimethylamino)-2-methylphenyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
SMILESCc1c(NC(=O)N2CCNC(=O)[C@@H]2CC(C)C)cccc1N(C)C
InChIInChI=1S/C18H28N4O2/c1-12(2)11-16-17(23)19-9-10-22(16)18(24)20-14-7-6-8-15(13(14)3)21(4)5/h6-8,12,16H,9-11H2,1-5H3,(H,19,23)(H,20,24)/t16-/m0/s1
InChIKeyVTVVRRXYBYUXPG-INIZCTEOSA-N
XLogP2.44
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(3-methoxy-2,4-dimethylphenyl)-2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carboxamide
CID 129487731
(2S)-N-(2-methyl-1,3-benzoxazol-5-yl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
CID 99825783
(2S)-N-(1-methyl-2,3-dihydroindol-6-yl)-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide
CID 99826139
(2S)-2-benzyl-N-[2-(2-methylpropoxy)phenyl]-3-oxopiperazine-1-carboxamide
CID 97444169
1-[2-(dimethylsulfamoylamino)acetyl]-2-(2-methylpropyl)-3-oxopiperazine
CID 126816919
4-(3,4-dichloro-2-hydroxybenzoyl)-3-(2-methylpropyl)piperazin-2-one
CID 136534377
2-ethyl-N-(6-methyl-2-pyridinyl)-3-oxopiperazine-1-carboxamide
CID 75484734
(2S)-N-[3-(dimethylcarbamoyl)phenyl]-2-ethyl-3-oxopiperazine-1-carboxamide
CID 95979462
4-[[[2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]methyl]benzoic acid
CID 122020079
methyl 4-[2-[(2S)-2-(2-methylpropyl)-3-oxopiperazin-1-yl]-2-oxoethyl]benzoate
CID 125144565
4-(2,2-difluorocyclopropanecarbonyl)-3-(2-methylpropyl)piperazin-2-one
CID 122151737
2-benzyl-3-oxo-N-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazine-1-carboxamide
CID 72938535

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(dimethylamino)-2-methylphenyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2S)-N-[3-(dimethylamino)-2-methylphenyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide (CID 99826136) is (2S)-N-[3-(dimethylamino)-2-methylphenyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-[3-(dimethylamino)-2-methylphenyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2S)-N-[3-(dimethylamino)-2-methylphenyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide is Cc1c(NC(=O)N2CCNC(=O)[C@@H]2CC(C)C)cccc1N(C)C.
What is the InChIKey of (2S)-N-[3-(dimethylamino)-2-methylphenyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide?
The InChIKey is VTVVRRXYBYUXPG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-12(2)11-16-17(23)19-9-10-22(16)18(24)20-14-7-6-8-15(13(14)3)21(4)5/h6-8,12,16H,9-11H2,1-5H3,(H,19,23)(H,20,24)/t16-/m0/s1.
What are the key properties of (2S)-N-[3-(dimethylamino)-2-methylphenyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide?
(2S)-N-[3-(dimethylamino)-2-methylphenyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide has a molecular weight of 332.45 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(dimethylamino)-2-methylphenyl]-2-(2-methylpropyl)-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 99826136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).