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

C21H31N3O5 — CID 6436042

IUPACN-propan-2-yl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide
SMILESCOc1cc(/C=C/C(=O)N2CCN(CC(=O)NC(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C21H31N3O5/c1-15(2)22-19(25)14-23-8-10-24(11-9-23)20(26)7-6-16-12-17(27-3)21(29-5)18(13-16)28-4/h6-7,12-13,15H,8-11,14H2,1-5H3,(H,22,25)/b7-6+
InChIKeySGDDXBVRZYARLT-VOTSOKGWSA-N
MW405.50 g/mol
LogP1.39
Rot. Bonds8

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

N-propan-2-yl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide (PubChem CID 6436042) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is N-propan-2-yl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-propan-2-yl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide
PubChem CID6436042
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC NameN-propan-2-yl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide
SMILESCOc1cc(/C=C/C(=O)N2CCN(CC(=O)NC(C)C)CC2)cc(OC)c1OC
InChIInChI=1S/C21H31N3O5/c1-15(2)22-19(25)14-23-8-10-24(11-9-23)20(26)7-6-16-12-17(27-3)21(29-5)18(13-16)28-4/h6-7,12-13,15H,8-11,14H2,1-5H3,(H,22,25)/b7-6+
InChIKeySGDDXBVRZYARLT-VOTSOKGWSA-N
XLogP1.39
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide?
The IUPAC name of N-propan-2-yl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide (CID 6436042) is N-propan-2-yl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-propan-2-yl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-propan-2-yl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide is COc1cc(/C=C/C(=O)N2CCN(CC(=O)NC(C)C)CC2)cc(OC)c1OC.
What is the InChIKey of N-propan-2-yl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide?
The InChIKey is SGDDXBVRZYARLT-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-15(2)22-19(25)14-23-8-10-24(11-9-23)20(26)7-6-16-12-17(27-3)21(29-5)18(13-16)28-4/h6-7,12-13,15H,8-11,14H2,1-5H3,(H,22,25)/b7-6+.
What are the key properties of N-propan-2-yl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide?
N-propan-2-yl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide has a molecular weight of 405.50 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-2-[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 6436042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).