ethyl (3S)-3-[[4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate

C25H31N5O3 — CID 92879177

IUPACethyl (3S)-3-[[4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](NC(=O)N1CCN(c2nc3ccccc3n2CC)CC1)c1ccccc1
InChIInChI=1S/C25H31N5O3/c1-3-30-22-13-9-8-12-20(22)26-24(30)28-14-16-29(17-15-28)25(32)27-21(18-23(31)33-4-2)19-10-6-5-7-11-19/h5-13,21H,3-4,14-18H2,1-2H3,(H,27,32)/t21-/m0/s1
InChIKeyHOUDUWFBXHBDQI-NRFANRHFSA-N
MW449.56 g/mol
LogP3.58
Rot. Bonds7

About ethyl (3S)-3-[[4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate

ethyl (3S)-3-[[4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate (PubChem CID 92879177) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is ethyl (3S)-3-[[4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
PubChem CID92879177
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Nameethyl (3S)-3-[[4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](NC(=O)N1CCN(c2nc3ccccc3n2CC)CC1)c1ccccc1
InChIInChI=1S/C25H31N5O3/c1-3-30-22-13-9-8-12-20(22)26-24(30)28-14-16-29(17-15-28)25(32)27-21(18-23(31)33-4-2)19-10-6-5-7-11-19/h5-13,21H,3-4,14-18H2,1-2H3,(H,27,32)/t21-/m0/s1
InChIKeyHOUDUWFBXHBDQI-NRFANRHFSA-N
XLogP3.58
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R)-3-[[4-(1-methylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
CID 92879184
ethyl (3R)-3-[[4-(4-ethyl-3-oxopyrido[2,3-b]pyrazin-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
CID 95053127
ethyl (3S)-3-phenyl-3-[[4-([1,3]thiazolo[5,4-b]pyridin-2-yl)piperazine-1-carbonyl]amino]propanoate
CID 95073065
N-(2-ethoxyphenyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 46375427
4-(1-ethylbenzimidazol-2-yl)-N-(3-methoxypropyl)piperazine-1-carboxamide
CID 46375439
N-(2-chlorophenyl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 44754338
N-(1,3-benzodioxol-5-yl)-4-(1-ethylbenzimidazol-2-yl)piperazine-1-carboxamide
CID 46375452
[4-(1-ethylbenzimidazol-2-yl)piperazin-1-yl]-morpholin-4-ylmethanone
CID 3545151
2-cyclohexyl-1-[4-(1-ethylbenzimidazol-2-yl)piperazin-1-yl]ethanone
CID 46375593
4-(1-ethylbenzimidazol-2-yl)-N-methylpiperazine-1-carbothioamide
CID 1462205
cyclohexyl-[4-(1-ethylbenzimidazol-2-yl)piperazin-1-yl]methanone
CID 46375584
N-benzyl-4-(4-ethyl-3-oxoquinoxalin-2-yl)piperazine-1-carboxamide
CID 53070083

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl (3S)-3-[[4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate (CID 92879177) is ethyl (3S)-3-[[4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (3S)-3-[[4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl (3S)-3-[[4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate is CCOC(=O)C[C@H](NC(=O)N1CCN(c2nc3ccccc3n2CC)CC1)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-[[4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate?
The InChIKey is HOUDUWFBXHBDQI-NRFANRHFSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-3-30-22-13-9-8-12-20(22)26-24(30)28-14-16-29(17-15-28)25(32)27-21(18-23(31)33-4-2)19-10-6-5-7-11-19/h5-13,21H,3-4,14-18H2,1-2H3,(H,27,32)/t21-/m0/s1.
What are the key properties of ethyl (3S)-3-[[4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate?
ethyl (3S)-3-[[4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate has a molecular weight of 449.56 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[4-(1-ethylbenzimidazol-2-yl)piperazine-1-carbonyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 92879177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).