N-[1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide

C24H23ClN2O3 — CID 33309407

IUPACN-[1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(C(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)CC1)c1ccccc1
InChIInChI=1S/C24H23ClN2O3/c25-20-7-8-22-19(15-20)14-17(16-30-22)6-9-23(28)27-12-10-21(11-13-27)26-24(29)18-4-2-1-3-5-18/h1-9,14-15,21H,10-13,16H2,(H,26,29)/b9-6+
InChIKeyMCCPFAPYXDEMKT-RMKNXTFCSA-N
MW422.91 g/mol
LogP4.09
Rot. Bonds4

About N-[1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide

N-[1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide (PubChem CID 33309407) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is N-[1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound NameN-[1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide
PubChem CID33309407
Molecular FormulaC24H23ClN2O3
Molecular Weight422.91 g/mol
Exact Mass422.14
IUPAC NameN-[1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(C(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)CC1)c1ccccc1
InChIInChI=1S/C24H23ClN2O3/c25-20-7-8-22-19(15-20)14-17(16-30-22)6-9-23(28)27-12-10-21(11-13-27)26-24(29)18-4-2-1-3-5-18/h1-9,14-15,21H,10-13,16H2,(H,26,29)/b9-6+
InChIKeyMCCPFAPYXDEMKT-RMKNXTFCSA-N
XLogP4.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 26978496
3-chloro-N-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]benzamide
CID 108559869
2-[4-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 134025024
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(2-fluorophenyl)prop-2-en-1-one
CID 46192447
N-[1-[(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 46521100
2-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]benzamide
CID 9399460
2-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 134025055
(E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 24516163
N-[1-[(E)-3-[4-(methanesulfonamido)phenyl]prop-2-enoyl]piperidin-4-yl]benzamide
CID 30297359
6-chloro-3-[(E)-3-phenylprop-1-enyl]-2H-chromene
CID 56655958
4-chloro-N-[1-(2,5-dichlorobenzoyl)piperidin-4-yl]benzamide
CID 108550166
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(5-methylfuran-2-yl)prop-2-en-1-one
CID 60586277

Frequently Asked Questions

What is the IUPAC name of N-[1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide?
The IUPAC name of N-[1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide (CID 33309407) is N-[1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide.
What is the SMILES notation for N-[1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide?
The canonical SMILES for N-[1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide is O=C(NC1CCN(C(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)CC1)c1ccccc1.
What is the InChIKey of N-[1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide?
The InChIKey is MCCPFAPYXDEMKT-RMKNXTFCSA-N. The full InChI is InChI=1S/C24H23ClN2O3/c25-20-7-8-22-19(15-20)14-17(16-30-22)6-9-23(28)27-12-10-21(11-13-27)26-24(29)18-4-2-1-3-5-18/h1-9,14-15,21H,10-13,16H2,(H,26,29)/b9-6+.
What are the key properties of N-[1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide?
N-[1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide has a molecular weight of 422.91 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 33309407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).