ethyl 2-[4-[[4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl]amino]phenyl]acetate

C20H27N5O3 — CID 72841656

IUPACethyl 2-[4-[[4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)N2CCN(Cc3nccn3C)CC2)cc1
InChIInChI=1S/C20H27N5O3/c1-3-28-19(26)14-16-4-6-17(7-5-16)22-20(27)25-12-10-24(11-13-25)15-18-21-8-9-23(18)2/h4-9H,3,10-15H2,1-2H3,(H,22,27)
InChIKeyHNEXIXSYMMJZLZ-UHFFFAOYSA-N
MW385.47 g/mol
LogP1.88
Rot. Bonds6

About ethyl 2-[4-[[4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl]amino]phenyl]acetate

ethyl 2-[4-[[4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl]amino]phenyl]acetate (PubChem CID 72841656) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is ethyl 2-[4-[[4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl]amino]phenyl]acetate
PubChem CID72841656
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Nameethyl 2-[4-[[4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl]amino]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(NC(=O)N2CCN(Cc3nccn3C)CC2)cc1
InChIInChI=1S/C20H27N5O3/c1-3-28-19(26)14-16-4-6-17(7-5-16)22-20(27)25-12-10-24(11-13-25)15-18-21-8-9-23(18)2/h4-9H,3,10-15H2,1-2H3,(H,22,27)
InChIKeyHNEXIXSYMMJZLZ-UHFFFAOYSA-N
XLogP1.88
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(1-methylimidazol-2-yl)methyl]-N-(1-methylindazol-6-yl)piperazine-1-carboxamide
CID 72841424
4-[(1-methylimidazol-2-yl)methyl]-N-(4-methyl-2-oxochromen-7-yl)piperazine-1-carboxamide
CID 118792501
ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]phenyl]acetate
CID 53084404
ethyl 2-[4-[[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]amino]phenyl]acetate
CID 20907510
ethyl 2-[4-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)-1,4-diazepane-1-carbonyl]amino]phenyl]acetate
CID 53206037
ethyl 2-[[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carbothioyl]amino]benzoate
CID 3854553
N-(2-iodophenyl)-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepane-1-carboxamide
CID 3710390
4-[(1-methylimidazol-2-yl)methyl]-N-quinolin-5-ylpiperazine-1-carboxamide
CID 72853474
4-[(4-chlorophenyl)methyl]-N-(4-ethoxyphenyl)piperazine-1-carboxamide
CID 6470193
(2R)-2-amino-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 120872894
N-(4-chlorophenyl)-4-[2-(2-ethylimidazol-1-yl)ethyl]piperazine-1-carboxamide
CID 90561847
4-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-(4-fluorophenyl)piperazine-1-carboxamide
CID 78847721

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl]amino]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[[4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl]amino]phenyl]acetate (CID 72841656) is ethyl 2-[4-[[4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[[4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl]amino]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[[4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl]amino]phenyl]acetate is CCOC(=O)Cc1ccc(NC(=O)N2CCN(Cc3nccn3C)CC2)cc1.
What is the InChIKey of ethyl 2-[4-[[4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl]amino]phenyl]acetate?
The InChIKey is HNEXIXSYMMJZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-3-28-19(26)14-16-4-6-17(7-5-16)22-20(27)25-12-10-24(11-13-25)15-18-21-8-9-23(18)2/h4-9H,3,10-15H2,1-2H3,(H,22,27).
What are the key properties of ethyl 2-[4-[[4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl]amino]phenyl]acetate?
ethyl 2-[4-[[4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl]amino]phenyl]acetate has a molecular weight of 385.47 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 72841656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).