2-[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]oxyethyl-dimethylazanium

C23H29N2O4+ — CID 4652414

IUPAC2-[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]oxyethyl-dimethylazanium
SMILESCC(C)Oc1ccc(C=C(NC(=O)c2ccccc2)C(=O)OCC[NH+](C)C)cc1
InChIInChI=1S/C23H28N2O4/c1-17(2)29-20-12-10-18(11-13-20)16-21(23(27)28-15-14-25(3)4)24-22(26)19-8-6-5-7-9-19/h5-13,16-17H,14-15H2,1-4H3,(H,24,26)/p+1
InChIKeyTZFWWIRHRRIGBZ-UHFFFAOYSA-O
MW397.50 g/mol
LogP1.93
Rot. Bonds9

About 2-[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]oxyethyl-dimethylazanium

2-[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]oxyethyl-dimethylazanium (PubChem CID 4652414) has the molecular formula C23H29N2O4+ and a molecular weight of 397.50 g/mol. Its IUPAC name is 2-[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]oxyethyl-dimethylazanium.

Molecular Properties

Compound Name2-[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]oxyethyl-dimethylazanium
PubChem CID4652414
Molecular FormulaC23H29N2O4+
Molecular Weight397.50 g/mol
Exact Mass397.21
IUPAC Name2-[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]oxyethyl-dimethylazanium
SMILESCC(C)Oc1ccc(C=C(NC(=O)c2ccccc2)C(=O)OCC[NH+](C)C)cc1
InChIInChI=1S/C23H28N2O4/c1-17(2)29-20-12-10-18(11-13-20)16-21(23(27)28-15-14-25(3)4)24-22(26)19-8-6-5-7-9-19/h5-13,16-17H,14-15H2,1-4H3,(H,24,26)/p+1
InChIKeyTZFWWIRHRRIGBZ-UHFFFAOYSA-O
XLogP1.93
TPSA69.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]ethyl acetate
CID 3102068
(2S)-2-[[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 163055448
2-hydroxyethyl 2-benzamido-3-[4-(2-bromophenoxy)phenyl]prop-2-enoate
CID 76823920
2-[[4-(2-methylpropoxy)benzoyl]amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoic acid
CID 3807557
propan-2-yl 2-benzamido-3-pyridin-4-ylprop-2-enoate
CID 3102816
prop-2-enyl 2-benzamido-3-(4-hydroxyphenyl)prop-2-enoate
CID 2836676
N-[3-(2-hydroxyethylamino)-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]-4-(4-phenylbutoxy)benzamide
CID 66812684
2-(2,3-diphenylprop-2-enoyloxy)ethyl-dimethylazanium;hydrochloride
CID 53446850
ethyl 2-benzamido-4-methylpent-2-enoate
CID 174918416
2-hydroxypropyl (Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoate
CID 18552542
2-methylpropyl (Z)-2-[(3-bromobenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoate
CID 25251140
2-bromo-N-[(Z)-3-[6-[[(Z)-2-[(2-bromobenzoyl)amino]-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]amino]hexylamino]-3-oxo-1-(4-propan-2-yloxyphenyl)prop-1-en-2-yl]benzamide
CID 45068608

Frequently Asked Questions

What is the IUPAC name of 2-[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]oxyethyl-dimethylazanium?
The IUPAC name of 2-[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]oxyethyl-dimethylazanium (CID 4652414) is 2-[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]oxyethyl-dimethylazanium.
What is the SMILES notation for 2-[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]oxyethyl-dimethylazanium?
The canonical SMILES for 2-[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]oxyethyl-dimethylazanium is CC(C)Oc1ccc(C=C(NC(=O)c2ccccc2)C(=O)OCC[NH+](C)C)cc1.
What is the InChIKey of 2-[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]oxyethyl-dimethylazanium?
The InChIKey is TZFWWIRHRRIGBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H28N2O4/c1-17(2)29-20-12-10-18(11-13-20)16-21(23(27)28-15-14-25(3)4)24-22(26)19-8-6-5-7-9-19/h5-13,16-17H,14-15H2,1-4H3,(H,24,26)/p+1.
What are the key properties of 2-[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]oxyethyl-dimethylazanium?
2-[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]oxyethyl-dimethylazanium has a molecular weight of 397.50 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-benzamido-3-(4-propan-2-yloxyphenyl)prop-2-enoyl]oxyethyl-dimethylazanium is sourced from PubChem (CID 4652414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).