2-chloro-N-[2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]benzamide

C31H34ClN3O4 — CID 1061269

IUPAC2-chloro-N-[2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]benzamide
SMILESCOc1cccc(C(=O)N2CCN(CCN(CC=Cc3ccccc3OC)C(=O)c3ccccc3Cl)CC2)c1
InChIInChI=1S/C31H34ClN3O4/c1-38-26-12-7-10-25(23-26)30(36)35-21-18-33(19-22-35)17-20-34(31(37)27-13-4-5-14-28(27)32)16-8-11-24-9-3-6-15-29(24)39-2/h3-15,23H,16-22H2,1-2H3
InChIKeyVDAPFMOGUGFRNI-UHFFFAOYSA-N
MW548.08 g/mol
LogP4.97
Rot. Bonds10

About 2-chloro-N-[2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]benzamide

2-chloro-N-[2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]benzamide (PubChem CID 1061269) has the molecular formula C31H34ClN3O4 and a molecular weight of 548.08 g/mol. Its IUPAC name is 2-chloro-N-[2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]benzamide
PubChem CID1061269
Molecular FormulaC31H34ClN3O4
Molecular Weight548.08 g/mol
Exact Mass547.22
IUPAC Name2-chloro-N-[2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]benzamide
SMILESCOc1cccc(C(=O)N2CCN(CCN(CC=Cc3ccccc3OC)C(=O)c3ccccc3Cl)CC2)c1
InChIInChI=1S/C31H34ClN3O4/c1-38-26-12-7-10-25(23-26)30(36)35-21-18-33(19-22-35)17-20-34(31(37)27-13-4-5-14-28(27)32)16-8-11-24-9-3-6-15-29(24)39-2/h3-15,23H,16-22H2,1-2H3
InChIKeyVDAPFMOGUGFRNI-UHFFFAOYSA-N
XLogP4.97
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.08
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-butylbenzoyl)piperazin-1-yl]ethyl]-4-methoxy-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]benzamide
CID 42723707
3-chloro-N-[3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(4-pentylbenzoyl)piperazin-1-yl]ethyl]benzamide
CID 3984910
N-[3-(2-methoxyphenyl)prop-2-enyl]-4-methyl-N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]benzamide
CID 1061310
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-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]ethyl]-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenylacetamide
CID 1061272
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 33323201
4-methoxy-N-[3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
CID 1061522
N-tert-butyl-4-[2-[(4-methoxybenzoyl)-[(E)-3-(2-methoxyphenyl)prop-2-enyl]amino]ethyl]piperazine-1-carboxamide
CID 42710864
3-chloro-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2-phenylsulfanylacetyl)piperazin-1-yl]ethyl]benzamide
CID 42725239
N-[2-[4-(4-tert-butylbenzoyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]furan-2-carboxamide
CID 1061304
4-methoxy-N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-N-[2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]ethyl]benzamide
CID 42723959

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]benzamide?
The IUPAC name of 2-chloro-N-[2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]benzamide (CID 1061269) is 2-chloro-N-[2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]benzamide.
What is the SMILES notation for 2-chloro-N-[2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]benzamide?
The canonical SMILES for 2-chloro-N-[2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]benzamide is COc1cccc(C(=O)N2CCN(CCN(CC=Cc3ccccc3OC)C(=O)c3ccccc3Cl)CC2)c1.
What is the InChIKey of 2-chloro-N-[2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]benzamide?
The InChIKey is VDAPFMOGUGFRNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClN3O4/c1-38-26-12-7-10-25(23-26)30(36)35-21-18-33(19-22-35)17-20-34(31(37)27-13-4-5-14-28(27)32)16-8-11-24-9-3-6-15-29(24)39-2/h3-15,23H,16-22H2,1-2H3.
What are the key properties of 2-chloro-N-[2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]benzamide?
2-chloro-N-[2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]benzamide has a molecular weight of 548.08 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[4-(3-methoxybenzoyl)piperazin-1-yl]ethyl]-N-[3-(2-methoxyphenyl)prop-2-enyl]benzamide is sourced from PubChem (CID 1061269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).