(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]prop-2-en-1-one

C20H26ClN5O3 — CID 86973903

IUPAC(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCCOc1c(Cl)cc(/C=C/C(=O)N2CCN(Cc3n[nH]c(C)n3)CC2)cc1OC
InChIInChI=1S/C20H26ClN5O3/c1-4-29-20-16(21)11-15(12-17(20)28-3)5-6-19(27)26-9-7-25(8-10-26)13-18-22-14(2)23-24-18/h5-6,11-12H,4,7-10,13H2,1-3H3,(H,22,23,24)/b6-5+
InChIKeyJTDJBLFNNZHCFC-AATRIKPKSA-N
MW419.91 g/mol
LogP2.53
Rot. Bonds7

About (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 86973903) has the molecular formula C20H26ClN5O3 and a molecular weight of 419.91 g/mol. Its IUPAC name is (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID86973903
Molecular FormulaC20H26ClN5O3
Molecular Weight419.91 g/mol
Exact Mass419.17
IUPAC Name(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCCOc1c(Cl)cc(/C=C/C(=O)N2CCN(Cc3n[nH]c(C)n3)CC2)cc1OC
InChIInChI=1S/C20H26ClN5O3/c1-4-29-20-16(21)11-15(12-17(20)28-3)5-6-19(27)26-9-7-25(8-10-26)13-18-22-14(2)23-24-18/h5-6,11-12H,4,7-10,13H2,1-3H3,(H,22,23,24)/b6-5+
InChIKeyJTDJBLFNNZHCFC-AATRIKPKSA-N
XLogP2.53
TPSA83.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 52.53
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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Related Compounds

(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 98806935
3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(2-chlorophenyl)piperazin-1-yl]prop-2-en-1-one
CID 74852264
methyl 1-[(Z)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxylate
CID 97426358
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 94571670
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-1-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]prop-2-en-1-one
CID 55506327
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]prop-2-en-1-one
CID 34739056
3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 3717954
1-[4-[(4-methyl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one;hydrochloride
CID 91939103
4-[4-[(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)prop-2-enoyl]-1,4-diazepan-1-yl]benzonitrile
CID 55716157
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 51187113
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 78769629

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 86973903) is (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]prop-2-en-1-one is CCOc1c(Cl)cc(/C=C/C(=O)N2CCN(Cc3n[nH]c(C)n3)CC2)cc1OC.
What is the InChIKey of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is JTDJBLFNNZHCFC-AATRIKPKSA-N. The full InChI is InChI=1S/C20H26ClN5O3/c1-4-29-20-16(21)11-15(12-17(20)28-3)5-6-19(27)26-9-7-25(8-10-26)13-18-22-14(2)23-24-18/h5-6,11-12H,4,7-10,13H2,1-3H3,(H,22,23,24)/b6-5+.
What are the key properties of (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 419.91 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 86973903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).