3-(3-chloro-4-methylphenyl)-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide

C23H27ClN2O3 — CID 55902188

IUPAC3-(3-chloro-4-methylphenyl)-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide
SMILESCCC(NC(=O)C=Cc1ccc(C)c(Cl)c1)c1ccccc1OCC(=O)N(C)C
InChIInChI=1S/C23H27ClN2O3/c1-5-20(18-8-6-7-9-21(18)29-15-23(28)26(3)4)25-22(27)13-12-17-11-10-16(2)19(24)14-17/h6-14,20H,5,15H2,1-4H3,(H,25,27)
InChIKeyIUSHAKXJFGTZMR-UHFFFAOYSA-N
MW414.93 g/mol
LogP4.40
Rot. Bonds8

About 3-(3-chloro-4-methylphenyl)-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide

3-(3-chloro-4-methylphenyl)-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide (PubChem CID 55902188) has the molecular formula C23H27ClN2O3 and a molecular weight of 414.93 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide
PubChem CID55902188
Molecular FormulaC23H27ClN2O3
Molecular Weight414.93 g/mol
Exact Mass414.17
IUPAC Name3-(3-chloro-4-methylphenyl)-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide
SMILESCCC(NC(=O)C=Cc1ccc(C)c(Cl)c1)c1ccccc1OCC(=O)N(C)C
InChIInChI=1S/C23H27ClN2O3/c1-5-20(18-8-6-7-9-21(18)29-15-23(28)26(3)4)25-22(27)13-12-17-11-10-16(2)19(24)14-17/h6-14,20H,5,15H2,1-4H3,(H,25,27)
InChIKeyIUSHAKXJFGTZMR-UHFFFAOYSA-N
XLogP4.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.93
LogP ≤ 54.40
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

3-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide
CID 55992224
(Z)-N-[(2S)-butan-2-yl]-3-(3-chloro-4-methylphenyl)prop-2-enamide
CID 97304937
N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]-3-ethoxy-4-methoxybenzamide
CID 55901936
6-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propylcarbamoyl]pyridine-2-carboxylic acid
CID 119180806
3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914652
2-chloro-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]-5-(propan-2-ylsulfamoyl)benzamide
CID 55902702
N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]-2-(3,4,5-trimethoxyphenyl)acetamide
CID 55902697
3-(3-chlorophenyl)-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]-1H-pyrazole-5-carboxamide
CID 55957713
4-(2-amino-2-oxoethoxy)-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]-3,5-dimethoxybenzamide
CID 55902194
2-(2,4-dimethoxyphenyl)-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]acetamide
CID 55901043
N,N-dimethyl-2-[2-[1-[(3-methyl-2,4-dioxo-1H-pyrimidin-6-yl)amino]propyl]phenoxy]acetamide
CID 167821829
N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]-2-(4-methoxyphenoxy)propanamide
CID 55902579

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide (CID 55902188) is 3-(3-chloro-4-methylphenyl)-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide is CCC(NC(=O)C=Cc1ccc(C)c(Cl)c1)c1ccccc1OCC(=O)N(C)C.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide?
The InChIKey is IUSHAKXJFGTZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O3/c1-5-20(18-8-6-7-9-21(18)29-15-23(28)26(3)4)25-22(27)13-12-17-11-10-16(2)19(24)14-17/h6-14,20H,5,15H2,1-4H3,(H,25,27).
What are the key properties of 3-(3-chloro-4-methylphenyl)-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide?
3-(3-chloro-4-methylphenyl)-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide has a molecular weight of 414.93 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-N-[1-[2-[2-(dimethylamino)-2-oxoethoxy]phenyl]propyl]prop-2-enamide is sourced from PubChem (CID 55902188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).