4-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-1-carboxamide

C19H29N3O3 — CID 77094156

IUPAC4-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-1-carboxamide
SMILESCCOc1cc(CN2CCN(C(N)=O)CC2)ccc1OCC=C(C)C
InChIInChI=1S/C19H29N3O3/c1-4-24-18-13-16(5-6-17(18)25-12-7-15(2)3)14-21-8-10-22(11-9-21)19(20)23/h5-7,13H,4,8-12,14H2,1-3H3,(H2,20,23)
InChIKeyXRLPGNPVSLVABW-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.63
Rot. Bonds7

About 4-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-1-carboxamide

4-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 77094156) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-1-carboxamide
PubChem CID77094156
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Name4-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-1-carboxamide
SMILESCCOc1cc(CN2CCN(C(N)=O)CC2)ccc1OCC=C(C)C
InChIInChI=1S/C19H29N3O3/c1-4-24-18-13-16(5-6-17(18)25-12-7-15(2)3)14-21-8-10-22(11-9-21)19(20)23/h5-7,13H,4,8-12,14H2,1-3H3,(H2,20,23)
InChIKeyXRLPGNPVSLVABW-UHFFFAOYSA-N
XLogP2.63
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazin-1-yl]-(1H-1,2,4-triazol-5-yl)methanone
CID 46986196
1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-4-carboxamide
CID 5180016
4,4-difluoro-1-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperidine
CID 77098042
N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]propan-1-amine
CID 60882028
3-[[3-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 156607483
4-[[3-[3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxamide
CID 72874731
4-[[3-[(2S)-3-(diethylamino)-2-hydroxypropoxy]-4-methoxyphenyl]methyl]piperazine-1-carboxamide
CID 97274818
(3,4-diethoxyphenyl)-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19323344
N-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63056898
2-(3,4-diethoxyphenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]ethanone
CID 19572435
2-ethoxy-4-[[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]phenol;oxalic acid
CID 163327109
2-ethoxy-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]phenol;oxalic acid
CID 171151229

Frequently Asked Questions

What is the IUPAC name of 4-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-1-carboxamide (CID 77094156) is 4-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-1-carboxamide is CCOc1cc(CN2CCN(C(N)=O)CC2)ccc1OCC=C(C)C.
What is the InChIKey of 4-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is XRLPGNPVSLVABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-4-24-18-13-16(5-6-17(18)25-12-7-15(2)3)14-21-8-10-22(11-9-21)19(20)23/h5-7,13H,4,8-12,14H2,1-3H3,(H2,20,23).
What are the key properties of 4-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-1-carboxamide?
4-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-ethoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 77094156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).