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

C26H27ClN4O2 — CID 76860561

IUPACN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)C=Cc2ccc(OCc3cccnc3)cc2)CC1
InChIInChI=1S/C26H27ClN4O2/c1-30-13-15-31(16-14-30)25-10-7-22(27)17-24(25)29-26(32)11-6-20-4-8-23(9-5-20)33-19-21-3-2-12-28-18-21/h2-12,17-18H,13-16,19H2,1H3,(H,29,32)
InChIKeyVCKWIHHQHGCPRJ-UHFFFAOYSA-N
MW462.98 g/mol
LogP4.72
Rot. Bonds7

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

N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide (PubChem CID 76860561) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
PubChem CID76860561
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC NameN-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
SMILESCN1CCN(c2ccc(Cl)cc2NC(=O)C=Cc2ccc(OCc3cccnc3)cc2)CC1
InChIInChI=1S/C26H27ClN4O2/c1-30-13-15-31(16-14-30)25-10-7-22(27)17-24(25)29-26(32)11-6-20-4-8-23(9-5-20)33-19-21-3-2-12-28-18-21/h2-12,17-18H,13-16,19H2,1H3,(H,29,32)
InChIKeyVCKWIHHQHGCPRJ-UHFFFAOYSA-N
XLogP4.72
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-(4-propoxyphenyl)prop-2-enamide
CID 55771053
2,4-difluoro-5-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzamide
CID 56570754
(E)-N-[1-(4-chlorophenyl)ethyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 42950724
(E)-N-[5-chloro-2-(4-propanoylpiperazin-1-yl)phenyl]-3-phenylprop-2-enamide
CID 6155290
N-(5-chloro-2-morpholin-4-ylphenyl)-3-(4-chlorophenyl)prop-2-enamide
CID 4027785
N-(4-methylcyclohexyl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 72689163
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-5-[(4-fluorophenoxy)methyl]furan-2-carboxamide
CID 35357364
ethyl 3-[[(E)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoyl]amino]benzoate
CID 39471203
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-fluorophenoxy)acetamide
CID 18082342
methyl 2-phenyl-2-[3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enoylamino]acetate
CID 76878914
(E)-N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 167900342

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide?
The IUPAC name of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide (CID 76860561) is N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide.
What is the SMILES notation for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide?
The canonical SMILES for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide is CN1CCN(c2ccc(Cl)cc2NC(=O)C=Cc2ccc(OCc3cccnc3)cc2)CC1.
What is the InChIKey of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide?
The InChIKey is VCKWIHHQHGCPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c1-30-13-15-31(16-14-30)25-10-7-22(27)17-24(25)29-26(32)11-6-20-4-8-23(9-5-20)33-19-21-3-2-12-28-18-21/h2-12,17-18H,13-16,19H2,1H3,(H,29,32).
What are the key properties of N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide?
N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide has a molecular weight of 462.98 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(4-methylpiperazin-1-yl)phenyl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 76860561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).