N-hexyl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide

C25H39N3O5 — CID 13340436

IUPACN-hexyl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide
SMILESCCCCCCNC(=O)C(C)N1CCN(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C25H39N3O5/c1-6-7-8-9-12-26-25(30)19(2)27-13-15-28(16-14-27)23(29)11-10-20-17-21(31-3)24(33-5)22(18-20)32-4/h10-11,17-19H,6-9,12-16H2,1-5H3,(H,26,30)/b11-10+
InChIKeyZHEPXIXXYYUJLV-ZHACJKMWSA-N
MW461.60 g/mol
LogP2.95
Rot. Bonds12

About N-hexyl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide

N-hexyl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide (PubChem CID 13340436) has the molecular formula C25H39N3O5 and a molecular weight of 461.60 g/mol. Its IUPAC name is N-hexyl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-hexyl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide
PubChem CID13340436
Molecular FormulaC25H39N3O5
Molecular Weight461.60 g/mol
Exact Mass461.29
IUPAC NameN-hexyl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide
SMILESCCCCCCNC(=O)C(C)N1CCN(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)CC1
InChIInChI=1S/C25H39N3O5/c1-6-7-8-9-12-26-25(30)19(2)27-13-15-28(16-14-27)23(29)11-10-20-17-21(31-3)24(33-5)22(18-20)32-4/h10-11,17-19H,6-9,12-16H2,1-5H3,(H,26,30)/b11-10+
InChIKeyZHEPXIXXYYUJLV-ZHACJKMWSA-N
XLogP2.95
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.60
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-2-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide
CID 70505550
N-decyl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75211078
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide
CID 19201355
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
(2E,4E)-5-(3,4,5-trimethoxyphenyl)-1-[4-[1-[4-[(2E,4E)-5-(3,4,5-trimethoxyphenyl)penta-2,4-dienoyl]piperazin-1-yl]propyl]piperazin-1-yl]penta-2,4-dien-1-one
CID 142647390
1-[4-[1-hydroxy-1-(6-methoxynaphthalen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 54428673
1-[4-[1-hydroxy-1-(4-propan-2-ylthiophen-2-yl)propan-2-yl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 70455993
N-(4-pyrrolidin-1-ylbutyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 75355316
3-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide
CID 70536818
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentylprop-2-enamide
CID 31482682
3,4,5-trimethoxy-N-[3-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]propyl]benzamide
CID 141218433

Frequently Asked Questions

What is the IUPAC name of N-hexyl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide?
The IUPAC name of N-hexyl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide (CID 13340436) is N-hexyl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-hexyl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-hexyl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide is CCCCCCNC(=O)C(C)N1CCN(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)CC1.
What is the InChIKey of N-hexyl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide?
The InChIKey is ZHEPXIXXYYUJLV-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H39N3O5/c1-6-7-8-9-12-26-25(30)19(2)27-13-15-28(16-14-27)23(29)11-10-20-17-21(31-3)24(33-5)22(18-20)32-4/h10-11,17-19H,6-9,12-16H2,1-5H3,(H,26,30)/b11-10+.
What are the key properties of N-hexyl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide?
N-hexyl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide has a molecular weight of 461.60 g/mol, XLogP of 2.95, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 13340436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).