ethyl 5-[[4-[(R)-(3-methoxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]amino]pentanoate

C29H39N3O4 — CID 91528912

IUPACethyl 5-[[4-[(R)-(3-methoxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]amino]pentanoate
SMILESC=CCN1CCN([C@H](c2ccc(C(=O)NCCCCC(=O)OCC)cc2)c2cccc(OC)c2)CC1
InChIInChI=1S/C29H39N3O4/c1-4-17-31-18-20-32(21-19-31)28(25-9-8-10-26(22-25)35-3)23-12-14-24(15-13-23)29(34)30-16-7-6-11-27(33)36-5-2/h4,8-10,12-15,22,28H,1,5-7,11,16-21H2,2-3H3,(H,30,34)/t28-/m1/s1
InChIKeyXKRRRKRSPSQGOG-MUUNZHRXSA-N
MW493.65 g/mol
LogP4.05
Rot. Bonds13

About ethyl 5-[[4-[(R)-(3-methoxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]amino]pentanoate

ethyl 5-[[4-[(R)-(3-methoxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]amino]pentanoate (PubChem CID 91528912) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is ethyl 5-[[4-[(R)-(3-methoxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl 5-[[4-[(R)-(3-methoxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]amino]pentanoate
PubChem CID91528912
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC Nameethyl 5-[[4-[(R)-(3-methoxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]amino]pentanoate
SMILESC=CCN1CCN([C@H](c2ccc(C(=O)NCCCCC(=O)OCC)cc2)c2cccc(OC)c2)CC1
InChIInChI=1S/C29H39N3O4/c1-4-17-31-18-20-32(21-19-31)28(25-9-8-10-26(22-25)35-3)23-12-14-24(15-13-23)29(34)30-16-7-6-11-27(33)36-5-2/h4,8-10,12-15,22,28H,1,5-7,11,16-21H2,2-3H3,(H,30,34)/t28-/m1/s1
InChIKeyXKRRRKRSPSQGOG-MUUNZHRXSA-N
XLogP4.05
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[4-[(R)-(3-methoxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]amino]pentanoate?
The IUPAC name of ethyl 5-[[4-[(R)-(3-methoxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]amino]pentanoate (CID 91528912) is ethyl 5-[[4-[(R)-(3-methoxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]amino]pentanoate.
What is the SMILES notation for ethyl 5-[[4-[(R)-(3-methoxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]amino]pentanoate?
The canonical SMILES for ethyl 5-[[4-[(R)-(3-methoxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]amino]pentanoate is C=CCN1CCN([C@H](c2ccc(C(=O)NCCCCC(=O)OCC)cc2)c2cccc(OC)c2)CC1.
What is the InChIKey of ethyl 5-[[4-[(R)-(3-methoxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]amino]pentanoate?
The InChIKey is XKRRRKRSPSQGOG-MUUNZHRXSA-N. The full InChI is InChI=1S/C29H39N3O4/c1-4-17-31-18-20-32(21-19-31)28(25-9-8-10-26(22-25)35-3)23-12-14-24(15-13-23)29(34)30-16-7-6-11-27(33)36-5-2/h4,8-10,12-15,22,28H,1,5-7,11,16-21H2,2-3H3,(H,30,34)/t28-/m1/s1.
What are the key properties of ethyl 5-[[4-[(R)-(3-methoxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]amino]pentanoate?
ethyl 5-[[4-[(R)-(3-methoxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]amino]pentanoate has a molecular weight of 493.65 g/mol, XLogP of 4.05, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[4-[(R)-(3-methoxyphenyl)-(4-prop-2-enylpiperazin-1-yl)methyl]benzoyl]amino]pentanoate is sourced from PubChem (CID 91528912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).