(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide

C28H31N3O3 — CID 46524125

IUPAC(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1OC
InChIInChI=1S/C28H31N3O3/c1-33-26-10-6-9-23(28(26)34-2)11-16-27(32)29-24-12-14-25(15-13-24)31-19-17-30(18-20-31)21-22-7-4-3-5-8-22/h3-16H,17-21H2,1-2H3,(H,29,32)/b16-11+
InChIKeyMZCKIHLAPMVBGM-LFIBNONCSA-N
MW457.57 g/mol
LogP4.68
Rot. Bonds8

About (E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide

(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide (PubChem CID 46524125) has the molecular formula C28H31N3O3 and a molecular weight of 457.57 g/mol. Its IUPAC name is (E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
PubChem CID46524125
Molecular FormulaC28H31N3O3
Molecular Weight457.57 g/mol
Exact Mass457.24
IUPAC Name(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
SMILESCOc1cccc(/C=C/C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1OC
InChIInChI=1S/C28H31N3O3/c1-33-26-10-6-9-23(28(26)34-2)11-16-27(32)29-24-12-14-25(15-13-24)31-19-17-30(18-20-31)21-22-7-4-3-5-8-22/h3-16H,17-21H2,1-2H3,(H,29,32)/b16-11+
InChIKeyMZCKIHLAPMVBGM-LFIBNONCSA-N
XLogP4.68
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.57
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[4-(azepan-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7582196
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
CID 1128763
(E)-3-(2-methoxyphenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 30857760
(E)-N-(4-acetamidophenyl)-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 7945153
N-[4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 3573638
(E)-3-(2,3-dimethoxyphenyl)-N-(4-iodophenyl)prop-2-enamide
CID 2677492
(E)-N-[4-(carbamoylamino)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide
CID 46518654
(E)-N-[[4-(4-benzylpiperazin-1-yl)phenyl]carbamothioyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 17116358
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 42315505
N-[4-(4-benzylpiperazin-1-yl)phenyl]-2,4,5-trimethoxybenzamide
CID 42313354
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 17274686
N-[4-(4-benzylpiperazin-1-yl)phenyl]-3,5-dimethoxybenzamide
CID 1394950

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide (CID 46524125) is (E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide is COc1cccc(/C=C/C(=O)Nc2ccc(N3CCN(Cc4ccccc4)CC3)cc2)c1OC.
What is the InChIKey of (E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide?
The InChIKey is MZCKIHLAPMVBGM-LFIBNONCSA-N. The full InChI is InChI=1S/C28H31N3O3/c1-33-26-10-6-9-23(28(26)34-2)11-16-27(32)29-24-12-14-25(15-13-24)31-19-17-30(18-20-31)21-22-7-4-3-5-8-22/h3-16H,17-21H2,1-2H3,(H,29,32)/b16-11+.
What are the key properties of (E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide?
(E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide has a molecular weight of 457.57 g/mol, XLogP of 4.68, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-benzylpiperazin-1-yl)phenyl]-3-(2,3-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 46524125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).