N-[3-[2-[[3-(2,4-dimethylphenyl)-2-hydroxypropyl]amino]-2-oxoethyl]phenyl]prop-2-enamide

C22H26N2O3 — CID 166421645

IUPACN-[3-[2-[[3-(2,4-dimethylphenyl)-2-hydroxypropyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CC(=O)NCC(O)Cc2ccc(C)cc2C)c1
InChIInChI=1S/C22H26N2O3/c1-4-21(26)24-19-7-5-6-17(11-19)12-22(27)23-14-20(25)13-18-9-8-15(2)10-16(18)3/h4-11,20,25H,1,12-14H2,2-3H3,(H,23,27)(H,24,26)
InChIKeyFWLKUCMZLINNDH-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.69
Rot. Bonds8

About N-[3-[2-[[3-(2,4-dimethylphenyl)-2-hydroxypropyl]amino]-2-oxoethyl]phenyl]prop-2-enamide

N-[3-[2-[[3-(2,4-dimethylphenyl)-2-hydroxypropyl]amino]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 166421645) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is N-[3-[2-[[3-(2,4-dimethylphenyl)-2-hydroxypropyl]amino]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[[3-(2,4-dimethylphenyl)-2-hydroxypropyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
PubChem CID166421645
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC NameN-[3-[2-[[3-(2,4-dimethylphenyl)-2-hydroxypropyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(CC(=O)NCC(O)Cc2ccc(C)cc2C)c1
InChIInChI=1S/C22H26N2O3/c1-4-21(26)24-19-7-5-6-17(11-19)12-22(27)23-14-20(25)13-18-9-8-15(2)10-16(18)3/h4-11,20,25H,1,12-14H2,2-3H3,(H,23,27)(H,24,26)
InChIKeyFWLKUCMZLINNDH-UHFFFAOYSA-N
XLogP2.69
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-benzothiophen-5-yl)-N-[3-(2,4-dimethylphenyl)-2-hydroxypropyl]acetamide
CID 166369968
N-[3-[2-[2-(3,5-dimethylpyrazol-1-yl)propylamino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421790
N-[3-(4-methylphenyl)phenyl]prop-2-enamide
CID 166431632
2-[3-[(2,4-dimethylbenzoyl)amino]phenyl]acetic acid
CID 65346128
N-[4-(aminomethyl)-3-methylphenyl]prop-2-enamide
CID 82504711
N-(2-amino-3-hydroxybutyl)-2-(3-methylphenyl)acetamide
CID 64540830
1-[2-(2,4-dimethylphenyl)ethyl]-3-(3-ethylphenyl)urea
CID 3831940
N-propan-2-yl-1-[[2-[3-(prop-2-enoylamino)phenyl]acetyl]amino]cyclohexane-1-carboxamide
CID 166421657
N-[3-[2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166420345
[3-[(prop-2-enoylamino)methyl]phenyl]carbamic acid
CID 138682583
N-(2-bromopropyl)-2-(3-methylphenyl)acetamide
CID 114308603
N-[3-[2-[[2-hydroxy-1-(1-methylpyrazol-4-yl)ethyl]amino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421596

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[[3-(2,4-dimethylphenyl)-2-hydroxypropyl]amino]-2-oxoethyl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[[3-(2,4-dimethylphenyl)-2-hydroxypropyl]amino]-2-oxoethyl]phenyl]prop-2-enamide (CID 166421645) is N-[3-[2-[[3-(2,4-dimethylphenyl)-2-hydroxypropyl]amino]-2-oxoethyl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[[3-(2,4-dimethylphenyl)-2-hydroxypropyl]amino]-2-oxoethyl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[[3-(2,4-dimethylphenyl)-2-hydroxypropyl]amino]-2-oxoethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(CC(=O)NCC(O)Cc2ccc(C)cc2C)c1.
What is the InChIKey of N-[3-[2-[[3-(2,4-dimethylphenyl)-2-hydroxypropyl]amino]-2-oxoethyl]phenyl]prop-2-enamide?
The InChIKey is FWLKUCMZLINNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-4-21(26)24-19-7-5-6-17(11-19)12-22(27)23-14-20(25)13-18-9-8-15(2)10-16(18)3/h4-11,20,25H,1,12-14H2,2-3H3,(H,23,27)(H,24,26).
What are the key properties of N-[3-[2-[[3-(2,4-dimethylphenyl)-2-hydroxypropyl]amino]-2-oxoethyl]phenyl]prop-2-enamide?
N-[3-[2-[[3-(2,4-dimethylphenyl)-2-hydroxypropyl]amino]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 366.46 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[[3-(2,4-dimethylphenyl)-2-hydroxypropyl]amino]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166421645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).