(E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-propoxyphenyl)prop-2-enamide

C23H28ClN3O2 — CID 55771053

IUPAC(E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)cc1
InChIInChI=1S/C23H28ClN3O2/c1-3-16-29-20-8-4-18(5-9-20)6-11-23(28)25-21-17-19(24)7-10-22(21)27-14-12-26(2)13-15-27/h4-11,17H,3,12-16H2,1-2H3,(H,25,28)/b11-6+
InChIKeyACCJWCGCBVIOOZ-IZZDOVSWSA-N
MW413.95 g/mol
LogP4.53
Rot. Bonds7

About (E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-propoxyphenyl)prop-2-enamide

(E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-propoxyphenyl)prop-2-enamide (PubChem CID 55771053) has the molecular formula C23H28ClN3O2 and a molecular weight of 413.95 g/mol. Its IUPAC name is (E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-propoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-propoxyphenyl)prop-2-enamide
PubChem CID55771053
Molecular FormulaC23H28ClN3O2
Molecular Weight413.95 g/mol
Exact Mass413.19
IUPAC Name(E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-propoxyphenyl)prop-2-enamide
SMILESCCCOc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)cc1
InChIInChI=1S/C23H28ClN3O2/c1-3-16-29-20-8-4-18(5-9-20)6-11-23(28)25-21-17-19(24)7-10-22(21)27-14-12-26(2)13-15-27/h4-11,17H,3,12-16H2,1-2H3,(H,25,28)/b11-6+
InChIKeyACCJWCGCBVIOOZ-IZZDOVSWSA-N
XLogP4.53
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.95
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 76860561
(E)-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
CID 6155290
3-(4-butoxyphenyl)-N-(2,4-dichlorophenyl)prop-2-enamide
CID 4088773
(E)-3-(4-chlorophenyl)-N-(4-propoxyphenyl)prop-2-enamide
CID 17195487
N-[5-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-2-(4-propoxyphenoxy)acetamide
CID 55359272
N-(5-chloro-2-morpholin-4-ylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 4027785
(E)-N-(2,5-dichlorophenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 17227087
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(4-fluorophenoxy)acetamide
CID 18082342
(E)-N-[3-chloro-4-[4-(4-propoxybenzoyl)piperazin-1-yl]phenyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 21169351
methyl 4-(4-methylpiperazin-1-yl)-3-[[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 17335675
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-2-(4-nitrophenoxy)acetamide
CID 18084207
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-(4-propoxyphenyl)prop-2-enamide
CID 2791739

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-propoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-propoxyphenyl)prop-2-enamide (CID 55771053) is (E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-propoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-propoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-propoxyphenyl)prop-2-enamide is CCCOc1ccc(/C=C/C(=O)Nc2cc(Cl)ccc2N2CCN(C)CC2)cc1.
What is the InChIKey of (E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-propoxyphenyl)prop-2-enamide?
The InChIKey is ACCJWCGCBVIOOZ-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H28ClN3O2/c1-3-16-29-20-8-4-18(5-9-20)6-11-23(28)25-21-17-19(24)7-10-22(21)27-14-12-26(2)13-15-27/h4-11,17H,3,12-16H2,1-2H3,(H,25,28)/b11-6+.
What are the key properties of (E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-propoxyphenyl)prop-2-enamide?
(E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-propoxyphenyl)prop-2-enamide has a molecular weight of 413.95 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 55771053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).