ethyl 2-[4-(2-methoxyphenyl)-2-[1-(phenylmethoxycarbonylamino)pentyl]imidazol-1-yl]acetate

C27H33N3O5 — CID 22016833

IUPACethyl 2-[4-(2-methoxyphenyl)-2-[1-(phenylmethoxycarbonylamino)pentyl]imidazol-1-yl]acetate
SMILESCCCCC(NC(=O)OCc1ccccc1)c1nc(-c2ccccc2OC)cn1CC(=O)OCC
InChIInChI=1S/C27H33N3O5/c1-4-6-15-22(29-27(32)35-19-20-12-8-7-9-13-20)26-28-23(17-30(26)18-25(31)34-5-2)21-14-10-11-16-24(21)33-3/h7-14,16-17,22H,4-6,15,18-19H2,1-3H3,(H,29,32)
InChIKeyAHDGWZKFRWGJDC-UHFFFAOYSA-N
MW479.58 g/mol
LogP5.28
Rot. Bonds12

About ethyl 2-[4-(2-methoxyphenyl)-2-[1-(phenylmethoxycarbonylamino)pentyl]imidazol-1-yl]acetate

ethyl 2-[4-(2-methoxyphenyl)-2-[1-(phenylmethoxycarbonylamino)pentyl]imidazol-1-yl]acetate (PubChem CID 22016833) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is ethyl 2-[4-(2-methoxyphenyl)-2-[1-(phenylmethoxycarbonylamino)pentyl]imidazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(2-methoxyphenyl)-2-[1-(phenylmethoxycarbonylamino)pentyl]imidazol-1-yl]acetate
PubChem CID22016833
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Nameethyl 2-[4-(2-methoxyphenyl)-2-[1-(phenylmethoxycarbonylamino)pentyl]imidazol-1-yl]acetate
SMILESCCCCC(NC(=O)OCc1ccccc1)c1nc(-c2ccccc2OC)cn1CC(=O)OCC
InChIInChI=1S/C27H33N3O5/c1-4-6-15-22(29-27(32)35-19-20-12-8-7-9-13-20)26-28-23(17-30(26)18-25(31)34-5-2)21-14-10-11-16-24(21)33-3/h7-14,16-17,22H,4-6,15,18-19H2,1-3H3,(H,29,32)
InChIKeyAHDGWZKFRWGJDC-UHFFFAOYSA-N
XLogP5.28
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-phenyl-2-[(1S)-1-(phenylmethoxycarbonylamino)pentyl]imidazol-1-yl]acetic acid
CID 20610983
benzyl N-[[1-[(2-fluorophenyl)methyl]-4-(2-methoxyphenyl)imidazol-2-yl]methyl]carbamate
CID 22016815
benzyl 2-(2,6-dimethoxybenzoyl)hexanoate
CID 87923533
5-butoxy-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 71289865
ethyl (5R)-3-oxo-5-(phenylmethoxycarbonylamino)dodecanoate
CID 102081203
diethyl (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 10871014
ethyl 3-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 68727772
6-ethoxy-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102124237
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethyl (2S)-3-(4-methoxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 10522314
ethyl (3S)-4-methyl-3-(phenylmethoxycarbonylamino)pentanoate
CID 54226118
(3R)-3-(phenylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid
CID 103696724

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(2-methoxyphenyl)-2-[1-(phenylmethoxycarbonylamino)pentyl]imidazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-(2-methoxyphenyl)-2-[1-(phenylmethoxycarbonylamino)pentyl]imidazol-1-yl]acetate (CID 22016833) is ethyl 2-[4-(2-methoxyphenyl)-2-[1-(phenylmethoxycarbonylamino)pentyl]imidazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-(2-methoxyphenyl)-2-[1-(phenylmethoxycarbonylamino)pentyl]imidazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-(2-methoxyphenyl)-2-[1-(phenylmethoxycarbonylamino)pentyl]imidazol-1-yl]acetate is CCCCC(NC(=O)OCc1ccccc1)c1nc(-c2ccccc2OC)cn1CC(=O)OCC.
What is the InChIKey of ethyl 2-[4-(2-methoxyphenyl)-2-[1-(phenylmethoxycarbonylamino)pentyl]imidazol-1-yl]acetate?
The InChIKey is AHDGWZKFRWGJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-4-6-15-22(29-27(32)35-19-20-12-8-7-9-13-20)26-28-23(17-30(26)18-25(31)34-5-2)21-14-10-11-16-24(21)33-3/h7-14,16-17,22H,4-6,15,18-19H2,1-3H3,(H,29,32).
What are the key properties of ethyl 2-[4-(2-methoxyphenyl)-2-[1-(phenylmethoxycarbonylamino)pentyl]imidazol-1-yl]acetate?
ethyl 2-[4-(2-methoxyphenyl)-2-[1-(phenylmethoxycarbonylamino)pentyl]imidazol-1-yl]acetate has a molecular weight of 479.58 g/mol, XLogP of 5.28, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(2-methoxyphenyl)-2-[1-(phenylmethoxycarbonylamino)pentyl]imidazol-1-yl]acetate is sourced from PubChem (CID 22016833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).