N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenylacetamide

C32H35N3O5 — CID 1061272

IUPACN-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenylacetamide
SMILESCOc1ccccc1/C=C/CN(CCN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)C(=O)Cc1ccccc1
InChIInChI=1S/C32H35N3O5/c1-38-28-12-6-5-10-26(28)11-7-15-34(31(36)22-25-8-3-2-4-9-25)19-16-33-17-20-35(21-18-33)32(37)27-13-14-29-30(23-27)40-24-39-29/h2-14,23H,15-22,24H2,1H3/b11-7+
InChIKeyNZGSCTUQXQRWEB-YRNVUSSQSA-N
MW541.65 g/mol
LogP3.97
Rot. Bonds10

About N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenylacetamide

N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenylacetamide (PubChem CID 1061272) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenylacetamide
PubChem CID1061272
Molecular FormulaC32H35N3O5
Molecular Weight541.65 g/mol
Exact Mass541.26
IUPAC NameN-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenylacetamide
SMILESCOc1ccccc1/C=C/CN(CCN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)C(=O)Cc1ccccc1
InChIInChI=1S/C32H35N3O5/c1-38-28-12-6-5-10-26(28)11-7-15-34(31(36)22-25-8-3-2-4-9-25)19-16-33-17-20-35(21-18-33)32(37)27-13-14-29-30(23-27)40-24-39-29/h2-14,23H,15-22,24H2,1H3/b11-7+
InChIKeyNZGSCTUQXQRWEB-YRNVUSSQSA-N
XLogP3.97
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide
CID 42725393
N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]furan-2-carboxamide
CID 1061304
N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide
CID 1061310
2-chloro-N-[2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]benzamide
CID 1061269
N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(4-methyl-3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide
CID 1061318
N-[2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]butanamide
CID 42725378
N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-3,3-dimethyl-N-[2-[4-(2-methylpropanoyl)piperazin-1-yl]ethyl]butanamide
CID 42725358
3-chloro-N-[3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]benzamide
CID 3984910
ethyl 4-[4-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enyl]-(4-methylbenzoyl)amino]ethyl]piperazin-1-yl]-4-oxobutanoate
CID 42725350
4-methoxy-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethyl]benzamide
CID 42723959
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-[(E)-3-phenylprop-2-enoyl]piperazin-1-yl]ethyl]acetamide
CID 42725163

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenylacetamide?
The IUPAC name of N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenylacetamide (CID 1061272) is N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenylacetamide.
What is the SMILES notation for N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenylacetamide?
The canonical SMILES for N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenylacetamide is COc1ccccc1/C=C/CN(CCN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1)C(=O)Cc1ccccc1.
What is the InChIKey of N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenylacetamide?
The InChIKey is NZGSCTUQXQRWEB-YRNVUSSQSA-N. The full InChI is InChI=1S/C32H35N3O5/c1-38-28-12-6-5-10-26(28)11-7-15-34(31(36)22-25-8-3-2-4-9-25)19-16-33-17-20-35(21-18-33)32(37)27-13-14-29-30(23-27)40-24-39-29/h2-14,23H,15-22,24H2,1H3/b11-7+.
What are the key properties of N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenylacetamide?
N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenylacetamide has a molecular weight of 541.65 g/mol, XLogP of 3.97, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenylacetamide is sourced from PubChem (CID 1061272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).