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

C24H23ClN2O3 — CID 26978496

IUPAC1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
SMILESO=C(Nc1ccccc1)C1CCN(C(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)CC1
InChIInChI=1S/C24H23ClN2O3/c25-20-7-8-22-19(15-20)14-17(16-30-22)6-9-23(28)27-12-10-18(11-13-27)24(29)26-21-4-2-1-3-5-21/h1-9,14-15,18H,10-13,16H2,(H,26,29)/b9-6+
InChIKeyQJWWQSMTZPNIIF-RMKNXTFCSA-N
MW422.91 g/mol
LogP4.55
Rot. Bonds4

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

1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide (PubChem CID 26978496) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is 1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide.

Molecular Properties

Compound Name1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
PubChem CID26978496
Molecular FormulaC24H23ClN2O3
Molecular Weight422.91 g/mol
Exact Mass422.14
IUPAC Name1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
SMILESO=C(Nc1ccccc1)C1CCN(C(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)CC1
InChIInChI=1S/C24H23ClN2O3/c25-20-7-8-22-19(15-20)14-17(16-30-22)6-9-23(28)27-12-10-18(11-13-27)24(29)26-21-4-2-1-3-5-21/h1-9,14-15,18H,10-13,16H2,(H,26,29)/b9-6+
InChIKeyQJWWQSMTZPNIIF-RMKNXTFCSA-N
XLogP4.55
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 ≤ 54.55
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

N-[1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperidin-4-yl]benzamide
CID 33309407
(E)-3-(6-chloro-2H-chromen-3-yl)-1-[4-(4-methoxybenzoyl)piperidin-1-yl]prop-2-en-1-one
CID 41308132
1-[(E)-3-(2,6-dichlorophenyl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 25478855
1-[(E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 9170572
2-[4-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 134025024
N-[3-(cyclopropanecarbonylamino)phenyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 38326782
1-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide
CID 9051294
2-[[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]amino]benzamide
CID 9399460
(E)-1-(2-bromophenyl)-3-(6-chloro-2H-chromen-3-yl)prop-2-en-1-one
CID 46192581
N-(2-chlorophenyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 26574940
4-[(4-chlorophenyl)carbamoyl]piperidine-1-carboxylic acid
CID 66651371
(E)-3-(6-chloro-2H-chromen-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 24516163

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide?
The IUPAC name of 1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide (CID 26978496) is 1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide.
What is the SMILES notation for 1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide?
The canonical SMILES for 1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide is O=C(Nc1ccccc1)C1CCN(C(=O)/C=C/C2=Cc3cc(Cl)ccc3OC2)CC1.
What is the InChIKey of 1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide?
The InChIKey is QJWWQSMTZPNIIF-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)27-12-10-18(11-13-27)24(29)26-21-4-2-1-3-5-21/h1-9,14-15,18H,10-13,16H2,(H,26,29)/b9-6+.
What are the key properties of 1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide?
1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide has a molecular weight of 422.91 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(6-chloro-2H-chromen-3-yl)prop-2-enoyl]-N-phenylpiperidine-4-carboxamide is sourced from PubChem (CID 26978496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).