[3-[[4-(diethylcarbamoyl)phenyl]-(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)methyl]phenyl] 2,2-dimethylpropanoate

C32H45N3O3 — CID 67791631

IUPAC[3-[[4-(diethylcarbamoyl)phenyl]-(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)methyl]phenyl] 2,2-dimethylpropanoate
SMILESC=CCN1CC(C)N(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC(=O)C(C)(C)C)c2)CC1C
InChIInChI=1S/C32H45N3O3/c1-9-19-34-21-24(5)35(22-23(34)4)29(25-15-17-26(18-16-25)30(36)33(10-2)11-3)27-13-12-14-28(20-27)38-31(37)32(6,7)8/h9,12-18,20,23-24,29H,1,10-11,19,21-22H2,2-8H3
InChIKeyHRYJTRALVUSLDR-UHFFFAOYSA-N
MW519.73 g/mol
LogP5.79
Rot. Bonds9

About [3-[[4-(diethylcarbamoyl)phenyl]-(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)methyl]phenyl] 2,2-dimethylpropanoate

[3-[[4-(diethylcarbamoyl)phenyl]-(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)methyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 67791631) has the molecular formula C32H45N3O3 and a molecular weight of 519.73 g/mol. Its IUPAC name is [3-[[4-(diethylcarbamoyl)phenyl]-(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)methyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[[4-(diethylcarbamoyl)phenyl]-(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)methyl]phenyl] 2,2-dimethylpropanoate
PubChem CID67791631
Molecular FormulaC32H45N3O3
Molecular Weight519.73 g/mol
Exact Mass519.35
IUPAC Name[3-[[4-(diethylcarbamoyl)phenyl]-(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)methyl]phenyl] 2,2-dimethylpropanoate
SMILESC=CCN1CC(C)N(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC(=O)C(C)(C)C)c2)CC1C
InChIInChI=1S/C32H45N3O3/c1-9-19-34-21-24(5)35(22-23(34)4)29(25-15-17-26(18-16-25)30(36)33(10-2)11-3)27-13-12-14-28(20-27)38-31(37)32(6,7)8/h9,12-18,20,23-24,29H,1,10-11,19,21-22H2,2-8H3
InChIKeyHRYJTRALVUSLDR-UHFFFAOYSA-N
XLogP5.79
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.73
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[(R)-[3-(diethylcarbamoyl)phenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]phenyl] trifluoromethanesulfonate
CID 87694085
4-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide;4-[(S)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 160571913
4-[(R)-[(2S,5R)-2,5-dimethyl-4-(2-methylprop-2-enyl)piperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
CID 10813958
4-[(S)-[(2R,5S)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-methoxyphenyl)methyl]-N,N-diethylbenzamide
CID 10720177
5-[(S)-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]methyl]-N,N-diethylthiophene-2-carboxamide
CID 10674324
4-[[(2R,5R)-2,5-dimethyl-4-propylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 71171856
2-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-phenylmethyl]-N,N-diethylbenzamide
CID 24941421
3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-methylbenzamide
CID 56982920
N,N-diethyl-4-[[(2S,5R)-4-[[3-(iodomethyl)phenyl]methyl]-2,5-dimethylpiperazin-1-yl]-phenylmethyl]benzamide
CID 89419360
3-[[(2R,5S)-4-[(R)-[4-(diethylcarbamoyl)phenyl]-(3-hydroxyphenyl)methyl]-2,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 59639509
N,N-diethyl-4-[(3-methoxyphenyl)-(10-prop-2-enyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl]benzamide
CID 58313276
3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoic acid
CID 10237363

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(diethylcarbamoyl)phenyl]-(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)methyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [3-[[4-(diethylcarbamoyl)phenyl]-(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)methyl]phenyl] 2,2-dimethylpropanoate (CID 67791631) is [3-[[4-(diethylcarbamoyl)phenyl]-(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)methyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[[4-(diethylcarbamoyl)phenyl]-(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)methyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-[[4-(diethylcarbamoyl)phenyl]-(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)methyl]phenyl] 2,2-dimethylpropanoate is C=CCN1CC(C)N(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC(=O)C(C)(C)C)c2)CC1C.
What is the InChIKey of [3-[[4-(diethylcarbamoyl)phenyl]-(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)methyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is HRYJTRALVUSLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45N3O3/c1-9-19-34-21-24(5)35(22-23(34)4)29(25-15-17-26(18-16-25)30(36)33(10-2)11-3)27-13-12-14-28(20-27)38-31(37)32(6,7)8/h9,12-18,20,23-24,29H,1,10-11,19,21-22H2,2-8H3.
What are the key properties of [3-[[4-(diethylcarbamoyl)phenyl]-(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)methyl]phenyl] 2,2-dimethylpropanoate?
[3-[[4-(diethylcarbamoyl)phenyl]-(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)methyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 519.73 g/mol, XLogP of 5.79, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(diethylcarbamoyl)phenyl]-(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)methyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 67791631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).