2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide

C19H25N5O4 — CID 95727216

IUPAC2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide
SMILESCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2ncc[nH]2)cc1OC
InChIInChI=1S/C19H25N5O4/c1-27-15-4-3-13(9-16(15)28-2)12-24-8-7-22-19(26)14(24)10-18(25)23-11-17-20-5-6-21-17/h3-6,9,14H,7-8,10-12H2,1-2H3,(H,20,21)(H,22,26)(H,23,25)/t14-/m0/s1
InChIKeyHEJQGJYDPFXNLV-AWEZNQCLSA-N
MW387.44 g/mol
LogP0.43
Rot. Bonds8

About 2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide

2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide (PubChem CID 95727216) has the molecular formula C19H25N5O4 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide
PubChem CID95727216
Molecular FormulaC19H25N5O4
Molecular Weight387.44 g/mol
Exact Mass387.19
IUPAC Name2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide
SMILESCOc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2ncc[nH]2)cc1OC
InChIInChI=1S/C19H25N5O4/c1-27-15-4-3-13(9-16(15)28-2)12-24-8-7-22-19(26)14(24)10-18(25)23-11-17-20-5-6-21-17/h3-6,9,14H,7-8,10-12H2,1-2H3,(H,20,21)(H,22,26)(H,23,25)/t14-/m0/s1
InChIKeyHEJQGJYDPFXNLV-AWEZNQCLSA-N
XLogP0.43
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1H-imidazol-2-ylmethyl)-2-[1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 56881536
N-(1H-imidazol-2-ylmethyl)-2-[(2S)-3-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]piperazin-2-yl]acetamide
CID 95724971
N-(1H-imidazol-2-ylmethyl)-2-[(2R)-1-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3-oxopiperazin-2-yl]acetamide
CID 95712423
2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-phenylpropyl)acetamide
CID 45224138
2-[1-[(2,3-difluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 45187962
2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)acetamide
CID 95723144
N-(2,1,3-benzothiadiazol-5-ylmethyl)-2-[(2R)-1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 42196097
2-[1-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848345
2-[1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-pyrazol-1-ylethyl)acetamide
CID 45215989
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 42215171
2-[1-[(3-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 45210149
2-[1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
CID 91828312

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide?
The IUPAC name of 2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide (CID 95727216) is 2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide?
The canonical SMILES for 2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide is COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)NCc2ncc[nH]2)cc1OC.
What is the InChIKey of 2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide?
The InChIKey is HEJQGJYDPFXNLV-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25N5O4/c1-27-15-4-3-13(9-16(15)28-2)12-24-8-7-22-19(26)14(24)10-18(25)23-11-17-20-5-6-21-17/h3-6,9,14H,7-8,10-12H2,1-2H3,(H,20,21)(H,22,26)(H,23,25)/t14-/m0/s1.
What are the key properties of 2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide?
2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide has a molecular weight of 387.44 g/mol, XLogP of 0.43, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[(3,4-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(1H-imidazol-2-ylmethyl)acetamide is sourced from PubChem (CID 95727216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).