N-[2-(dimethylamino)ethyl]-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide;hydrochloride

C23H30ClN3O4 — CID 67648367

IUPACN-[2-(dimethylamino)ethyl]-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide;hydrochloride
SMILESCCOc1ccc(C=CC(=O)Nc2ccccc2C(=O)NCCN(C)C)cc1OC.Cl
InChIInChI=1S/C23H29N3O4.ClH/c1-5-30-20-12-10-17(16-21(20)29-4)11-13-22(27)25-19-9-7-6-8-18(19)23(28)24-14-15-26(2)3;/h6-13,16H,5,14-15H2,1-4H3,(H,24,28)(H,25,27);1H
InChIKeyADIOCEVFIPCKOU-UHFFFAOYSA-N
MW447.96 g/mol
LogP3.46
Rot. Bonds10

About N-[2-(dimethylamino)ethyl]-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide;hydrochloride (PubChem CID 67648367) has the molecular formula C23H30ClN3O4 and a molecular weight of 447.96 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide;hydrochloride
PubChem CID67648367
Molecular FormulaC23H30ClN3O4
Molecular Weight447.96 g/mol
Exact Mass447.19
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide;hydrochloride
SMILESCCOc1ccc(C=CC(=O)Nc2ccccc2C(=O)NCCN(C)C)cc1OC.Cl
InChIInChI=1S/C23H29N3O4.ClH/c1-5-30-20-12-10-17(16-21(20)29-4)11-13-22(27)25-19-9-7-6-8-18(19)23(28)24-14-15-26(2)3;/h6-13,16H,5,14-15H2,1-4H3,(H,24,28)(H,25,27);1H
InChIKeyADIOCEVFIPCKOU-UHFFFAOYSA-N
XLogP3.46
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-2-[[(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]benzamide
CID 135289953
3-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 732806
N-(2-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5073679
2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide
CID 74334393
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
N-[2,5-diethoxy-4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 19185153
methyl 2-[3-(3-methoxy-4-propoxyphenyl)prop-2-enoylamino]benzoate
CID 4224140
N-[2-(difluoromethoxy)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 102603110
N-benzyl-2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]-N-methylbenzamide
CID 6234287
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-(2-pyrazol-1-ylphenyl)prop-2-enamide
CID 55647282
(E)-N-(2-aminoethyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 82335664
2-[[(E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 67889825

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide;hydrochloride?
The IUPAC name of N-[2-(dimethylamino)ethyl]-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide;hydrochloride (CID 67648367) is N-[2-(dimethylamino)ethyl]-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide;hydrochloride.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide;hydrochloride?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide;hydrochloride is CCOc1ccc(C=CC(=O)Nc2ccccc2C(=O)NCCN(C)C)cc1OC.Cl.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide;hydrochloride?
The InChIKey is ADIOCEVFIPCKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4.ClH/c1-5-30-20-12-10-17(16-21(20)29-4)11-13-22(27)25-19-9-7-6-8-18(19)23(28)24-14-15-26(2)3;/h6-13,16H,5,14-15H2,1-4H3,(H,24,28)(H,25,27);1H.
What are the key properties of N-[2-(dimethylamino)ethyl]-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide;hydrochloride?
N-[2-(dimethylamino)ethyl]-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide;hydrochloride has a molecular weight of 447.96 g/mol, XLogP of 3.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-2-[3-(4-ethoxy-3-methoxyphenyl)prop-2-enoylamino]benzamide;hydrochloride is sourced from PubChem (CID 67648367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).