4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-[2-(diethylamino)ethyl]benzamide

C22H26ClN3O2 — CID 17229720

IUPAC4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-[2-(diethylamino)ethyl]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C22H26ClN3O2/c1-3-26(4-2)16-15-24-22(28)18-9-12-19(13-10-18)25-21(27)14-11-17-7-5-6-8-20(17)23/h5-14H,3-4,15-16H2,1-2H3,(H,24,28)(H,25,27)/b14-11+
InChIKeyFIDAKQJYELGIBN-SDNWHVSQSA-N
MW399.92 g/mol
LogP4.06
Rot. Bonds9

About 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-[2-(diethylamino)ethyl]benzamide

4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-[2-(diethylamino)ethyl]benzamide (PubChem CID 17229720) has the molecular formula C22H26ClN3O2 and a molecular weight of 399.92 g/mol. Its IUPAC name is 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-[2-(diethylamino)ethyl]benzamide.

Molecular Properties

Compound Name4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-[2-(diethylamino)ethyl]benzamide
PubChem CID17229720
Molecular FormulaC22H26ClN3O2
Molecular Weight399.92 g/mol
Exact Mass399.17
IUPAC Name4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-[2-(diethylamino)ethyl]benzamide
SMILESCCN(CC)CCNC(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1
InChIInChI=1S/C22H26ClN3O2/c1-3-26(4-2)16-15-24-22(28)18-9-12-19(13-10-18)25-21(27)14-11-17-7-5-6-8-20(17)23/h5-14H,3-4,15-16H2,1-2H3,(H,24,28)(H,25,27)/b14-11+
InChIKeyFIDAKQJYELGIBN-SDNWHVSQSA-N
XLogP4.06
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]benzamide
CID 12500967
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 8698699
N-butan-2-yl-4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzamide
CID 17201182
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-ethyl-N-naphthalen-1-ylbenzamide
CID 6234760
4-(6-benzamidohexanoylamino)-N-[2-(diethylamino)ethyl]benzamide
CID 110839377
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-4-phenylbenzamide
CID 17229715
4-acetamido-N-[2-(diethylamino)ethyl]benzamide;hydron;chloride
CID 67108272
3-(2-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692551
N-[4-[[3-(2-chlorophenyl)prop-2-enoylamino]carbamoyl]phenyl]acetamide
CID 4506938
(E)-3-(2-chlorophenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 692552
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17205610
N-butyl-4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]benzamide
CID 17195121

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-[2-(diethylamino)ethyl]benzamide?
The IUPAC name of 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-[2-(diethylamino)ethyl]benzamide (CID 17229720) is 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-[2-(diethylamino)ethyl]benzamide.
What is the SMILES notation for 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-[2-(diethylamino)ethyl]benzamide?
The canonical SMILES for 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-[2-(diethylamino)ethyl]benzamide is CCN(CC)CCNC(=O)c1ccc(NC(=O)/C=C/c2ccccc2Cl)cc1.
What is the InChIKey of 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-[2-(diethylamino)ethyl]benzamide?
The InChIKey is FIDAKQJYELGIBN-SDNWHVSQSA-N. The full InChI is InChI=1S/C22H26ClN3O2/c1-3-26(4-2)16-15-24-22(28)18-9-12-19(13-10-18)25-21(27)14-11-17-7-5-6-8-20(17)23/h5-14H,3-4,15-16H2,1-2H3,(H,24,28)(H,25,27)/b14-11+.
What are the key properties of 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-[2-(diethylamino)ethyl]benzamide?
4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-[2-(diethylamino)ethyl]benzamide has a molecular weight of 399.92 g/mol, XLogP of 4.06, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]-N-[2-(diethylamino)ethyl]benzamide is sourced from PubChem (CID 17229720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).