(2S)-1-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide

C19H25N5O4 — CID 125021648

IUPAC(2S)-1-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide
SMILESCc1ccccc1OCCNC(=O)[C@@H]1CN(C(=O)c2c[nH]c(=O)[nH]2)CCN1C
InChIInChI=1S/C19H25N5O4/c1-13-5-3-4-6-16(13)28-10-7-20-17(25)15-12-24(9-8-23(15)2)18(26)14-11-21-19(27)22-14/h3-6,11,15H,7-10,12H2,1-2H3,(H,20,25)(H2,21,22,27)/t15-/m0/s1
InChIKeyYLJGSWMQSNZQQF-HNNXBMFYSA-N
MW387.44 g/mol
LogP-0.04
Rot. Bonds6

About (2S)-1-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide

(2S)-1-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide (PubChem CID 125021648) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is (2S)-1-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide
PubChem CID125021648
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name(2S)-1-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide
SMILESCc1ccccc1OCCNC(=O)[C@@H]1CN(C(=O)c2c[nH]c(=O)[nH]2)CCN1C
InChIInChI=1S/C19H25N5O4/c1-13-5-3-4-6-16(13)28-10-7-20-17(25)15-12-24(9-8-23(15)2)18(26)14-11-21-19(27)22-14/h3-6,11,15H,7-10,12H2,1-2H3,(H,20,25)(H2,21,22,27)/t15-/m0/s1
InChIKeyYLJGSWMQSNZQQF-HNNXBMFYSA-N
XLogP-0.04
TPSA110.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 5-0.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[2-(3-fluorophenoxy)ethyl]-1-methyl-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide
CID 124968589
(2R)-1-methyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-N-[2-(2-methylphenoxy)ethyl]piperazine-2-carboxamide
CID 124941002
(2S)-1-methyl-4-(1-methyl-6-oxopyridazine-3-carbonyl)-N-[2-(2-methylphenoxy)ethyl]piperazine-2-carboxamide
CID 124941001
(2S)-N-[2-(2,4-dimethylphenoxy)ethyl]-4-(1-ethylpyrazole-3-carbonyl)-1-methylpiperazine-2-carboxamide
CID 124966205
(2R)-1-methyl-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-N-(1,2,3-trimethylindol-5-yl)piperazine-2-carboxamide
CID 124969157
1-methyl-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)-N-(1,2,3-trimethylindol-5-yl)piperazine-2-carboxamide
CID 110085675
N-[2-(2-methylphenoxy)ethyl]cyclobutanecarboxamide
CID 113099100
N-[2-(3,4-dimethylphenoxy)ethyl]-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)piperazine-2-carboxamide
CID 110085782
4-methyl-N-[2-(2-methylphenoxy)ethyl]-2-phenylpiperazine-1-carboxamide
CID 60547515
N-[2-(3-fluorophenoxy)ethyl]-1-methyl-4-(2-methyl-1,3-oxazole-4-carbonyl)piperazine-2-carboxamide
CID 110085731
(2R)-1-methyl-4-(5-methyl-1H-pyrazole-4-carbonyl)-N-[2-(4-propan-2-ylphenoxy)ethyl]piperazine-2-carboxamide
CID 124978056
3-amino-N-[2-(2-methylphenoxy)ethyl]cyclopentane-1-carboxamide
CID 119742919

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide?
The IUPAC name of (2S)-1-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide (CID 125021648) is (2S)-1-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide.
What is the SMILES notation for (2S)-1-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide?
The canonical SMILES for (2S)-1-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide is Cc1ccccc1OCCNC(=O)[C@@H]1CN(C(=O)c2c[nH]c(=O)[nH]2)CCN1C.
What is the InChIKey of (2S)-1-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide?
The InChIKey is YLJGSWMQSNZQQF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-13-5-3-4-6-16(13)28-10-7-20-17(25)15-12-24(9-8-23(15)2)18(26)14-11-21-19(27)22-14/h3-6,11,15H,7-10,12H2,1-2H3,(H,20,25)(H2,21,22,27)/t15-/m0/s1.
What are the key properties of (2S)-1-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide?
(2S)-1-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide has a molecular weight of 387.44 g/mol, XLogP of -0.04, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-N-[2-(2-methylphenoxy)ethyl]-4-(2-oxo-1,3-dihydroimidazole-4-carbonyl)piperazine-2-carboxamide is sourced from PubChem (CID 125021648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).