N-[[2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]phenyl]methyl]prop-2-enamide

C21H24N2O2 — CID 167791724

IUPACN-[[2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccccc1CC(=O)NCc1ccc(C)c(C)c1
InChIInChI=1S/C21H24N2O2/c1-4-20(24)23-14-19-8-6-5-7-18(19)12-21(25)22-13-17-10-9-15(2)16(3)11-17/h4-11H,1,12-14H2,2-3H3,(H,22,25)(H,23,24)
InChIKeyUZWWZUWVDCFMLB-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.96
Rot. Bonds7

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

N-[[2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]phenyl]methyl]prop-2-enamide (PubChem CID 167791724) has the molecular formula C21H24N2O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[[2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]phenyl]methyl]prop-2-enamide
PubChem CID167791724
Molecular FormulaC21H24N2O2
Molecular Weight336.44 g/mol
Exact Mass336.18
IUPAC NameN-[[2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1ccccc1CC(=O)NCc1ccc(C)c(C)c1
InChIInChI=1S/C21H24N2O2/c1-4-20(24)23-14-19-8-6-5-7-18(19)12-21(25)22-13-17-10-9-15(2)16(3)11-17/h4-11H,1,12-14H2,2-3H3,(H,22,25)(H,23,24)
InChIKeyUZWWZUWVDCFMLB-UHFFFAOYSA-N
XLogP2.96
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methylphenyl)methyl]prop-2-enamide
CID 43616523
N-[(2-chlorophenyl)methyl]-2-(3,4-dimethylphenyl)acetamide
CID 2679540
N-[[2-[2-(4-chloro-2,5-dimethylanilino)-2-oxoethyl]phenyl]methyl]prop-2-enamide
CID 166421832
2-methyl-N-[4-methyl-3-[[2-[2-[(prop-2-enoylamino)methyl]phenyl]acetyl]amino]phenyl]propanamide
CID 166421802
N-[(3-aminophenyl)methyl]-2-(3,4-dimethylphenyl)acetamide
CID 62553117
N-[(4-bromophenyl)methyl]-2-(3,4-dimethylphenyl)acetamide
CID 62537978
N-[(9-ethylcarbazol-3-yl)methyl]prop-2-enamide
CID 70174564
N-[[2-[2-[[3-(2-methoxyphenyl)-1,2-oxazol-5-yl]methylamino]-2-oxoethyl]phenyl]methyl]prop-2-enamide
CID 166421871
3-hydroxy-N-[[4-[(prop-2-enoylamino)methyl]naphthalen-1-yl]methyl]prop-2-enamide
CID 175404443
N-[[2-fluoro-4-[(prop-2-enoylamino)methyl]phenyl]methyl]-3,5,6-trimethylpyrazine-2-carboxamide
CID 154875184
2-(3,4-dimethylphenyl)-N-(thiophen-2-ylmethyl)acetamide
CID 2675121
N-[1-(2,5-dimethylphenyl)propyl]-2-[(prop-2-enoylamino)methyl]benzamide
CID 166422255

Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]phenyl]methyl]prop-2-enamide (CID 167791724) is N-[[2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1ccccc1CC(=O)NCc1ccc(C)c(C)c1.
What is the InChIKey of N-[[2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]phenyl]methyl]prop-2-enamide?
The InChIKey is UZWWZUWVDCFMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2/c1-4-20(24)23-14-19-8-6-5-7-18(19)12-21(25)22-13-17-10-9-15(2)16(3)11-17/h4-11H,1,12-14H2,2-3H3,(H,22,25)(H,23,24).
What are the key properties of N-[[2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]phenyl]methyl]prop-2-enamide?
N-[[2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]phenyl]methyl]prop-2-enamide has a molecular weight of 336.44 g/mol, XLogP of 2.96, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-[(3,4-dimethylphenyl)methylamino]-2-oxoethyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 167791724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).