(E)-3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-4-methoxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one

C24H31N3O3 — CID 175987762

IUPAC(E)-3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-4-methoxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one
SMILESCOc1cc(O)c(C(=O)/C=C/c2ccc(N(C)C)cc2)cc1CN1CCNCC1C
InChIInChI=1S/C24H31N3O3/c1-17-15-25-11-12-27(17)16-19-13-21(23(29)14-24(19)30-4)22(28)10-7-18-5-8-20(9-6-18)26(2)3/h5-10,13-14,17,25,29H,11-12,15-16H2,1-4H3/b10-7+
InChIKeyWWBNAWUOBPITQT-JXMROGBWSA-N
MW409.53 g/mol
LogP3.16
Rot. Bonds7

About (E)-3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-4-methoxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one

(E)-3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-4-methoxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one (PubChem CID 175987762) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-4-methoxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-4-methoxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one
PubChem CID175987762
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-4-methoxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one
SMILESCOc1cc(O)c(C(=O)/C=C/c2ccc(N(C)C)cc2)cc1CN1CCNCC1C
InChIInChI=1S/C24H31N3O3/c1-17-15-25-11-12-27(17)16-19-13-21(23(29)14-24(19)30-4)22(28)10-7-18-5-8-20(9-6-18)26(2)3/h5-10,13-14,17,25,29H,11-12,15-16H2,1-4H3/b10-7+
InChIKeyWWBNAWUOBPITQT-JXMROGBWSA-N
XLogP3.16
TPSA65.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[5-(diethylaminomethyl)-2-hydroxy-4-methoxyphenyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 175987777
(E)-1-[5-[(dimethylamino)methyl]-2-hydroxy-4-methoxyphenyl]-3-phenylprop-2-en-1-one
CID 44578090
1-[4-methoxy-3-[(2-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 62673685
(E)-1-[4-(dimethylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8685229
(E)-1-[4-ethoxy-2-hydroxy-5-(piperidin-1-ylmethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 44600925
(E)-3-[4-methoxy-3-[[(2R)-2-methylpiperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 51673713
[4-(dimethylamino)phenyl]-(2-methylpiperazin-1-yl)methanone
CID 50999638
(E)-1-[3-[(2-benzylpiperazin-1-yl)methyl]-2-hydroxy-4-methoxyphenyl]-3-(4-chlorophenyl)prop-2-en-1-one
CID 175987752
1-[(2-bromo-5-methoxyphenyl)methyl]-2-methylpiperazine
CID 65323068
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone
CID 82705101
(2R)-1-[(4-methoxy-3-prop-2-enylphenyl)methyl]-2-methylpiperazine
CID 126435859
1-(4-hydroxy-2-methoxyphenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 25201046

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-4-methoxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-4-methoxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one (CID 175987762) is (E)-3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-4-methoxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-4-methoxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-4-methoxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one is COc1cc(O)c(C(=O)/C=C/c2ccc(N(C)C)cc2)cc1CN1CCNCC1C.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-4-methoxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one?
The InChIKey is WWBNAWUOBPITQT-JXMROGBWSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-17-15-25-11-12-27(17)16-19-13-21(23(29)14-24(19)30-4)22(28)10-7-18-5-8-20(9-6-18)26(2)3/h5-10,13-14,17,25,29H,11-12,15-16H2,1-4H3/b10-7+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-4-methoxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one?
(E)-3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-4-methoxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one has a molecular weight of 409.53 g/mol, XLogP of 3.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-1-[2-hydroxy-4-methoxy-5-[(2-methylpiperazin-1-yl)methyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 175987762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).