N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[3-(prop-2-enoylamino)propyl]benzamide

C23H28N2O4 — CID 170337679

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]-2-[3-(prop-2-enoylamino)propyl]benzamide
SMILESC=CC(=O)NCCCc1ccccc1C(=O)NC(C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H28N2O4/c1-5-22(26)24-14-8-10-17-9-6-7-11-19(17)23(27)25-16(2)18-12-13-20(28-3)21(15-18)29-4/h5-7,9,11-13,15-16H,1,8,10,14H2,2-4H3,(H,24,26)(H,25,27)
InChIKeyNVFIAVSYCJSLDK-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.43
Rot. Bonds10

About N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[3-(prop-2-enoylamino)propyl]benzamide

N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[3-(prop-2-enoylamino)propyl]benzamide (PubChem CID 170337679) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[3-(prop-2-enoylamino)propyl]benzamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]-2-[3-(prop-2-enoylamino)propyl]benzamide
PubChem CID170337679
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]-2-[3-(prop-2-enoylamino)propyl]benzamide
SMILESC=CC(=O)NCCCc1ccccc1C(=O)NC(C)c1ccc(OC)c(OC)c1
InChIInChI=1S/C23H28N2O4/c1-5-22(26)24-14-8-10-17-9-6-7-11-19(17)23(27)25-16(2)18-12-13-20(28-3)21(15-18)29-4/h5-7,9,11-13,15-16H,1,8,10,14H2,2-4H3,(H,24,26)(H,25,27)
InChIKeyNVFIAVSYCJSLDK-UHFFFAOYSA-N
XLogP3.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminopropyl)-N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]benzamide;N-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3-hydroxypropyl)benzamide
CID 170337755
2-[[(2-aminoacetyl)amino]methyl]-N-[1-(3,4-dimethoxyphenyl)ethyl]benzamide
CID 170337629
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-methylbenzamide
CID 2894493
(E)-4-[[2-[[2-[1-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]methylamino]-2-oxoethyl]amino]-4-oxobut-2-enoic acid
CID 170337744
tert-butyl N-[2-[[2-[[(1R)-1-(3,4-dimethoxyphenyl)ethyl]carbamoyl]phenyl]methylamino]-2-oxoethyl]carbamate
CID 170337687
2-bromo-N-[1-(4-ethoxy-3-methoxyphenyl)ethyl]benzamide
CID 46416040
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-(2-fluorophenyl)propanamide
CID 127121094
3-(2-chlorophenyl)-N-[1-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 127121205
N-[1-[3-methoxy-4-(2-methoxyethoxy)phenyl]ethyl]-2-phenylbenzamide
CID 55748194
3,4-dimethoxy-N-[3-(2-methoxyphenyl)propyl]benzamide
CID 99995361
N-[(1S)-1-(3,4-dimethoxyphenyl)ethyl]-2-(3,4-dimethylphenyl)acetamide
CID 28632238
N'-[1-(3,4-dimethoxyphenyl)ethyl]-N-(1-phenylethyl)oxamide
CID 108507825

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[3-(prop-2-enoylamino)propyl]benzamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[3-(prop-2-enoylamino)propyl]benzamide (CID 170337679) is N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[3-(prop-2-enoylamino)propyl]benzamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[3-(prop-2-enoylamino)propyl]benzamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[3-(prop-2-enoylamino)propyl]benzamide is C=CC(=O)NCCCc1ccccc1C(=O)NC(C)c1ccc(OC)c(OC)c1.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[3-(prop-2-enoylamino)propyl]benzamide?
The InChIKey is NVFIAVSYCJSLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-5-22(26)24-14-8-10-17-9-6-7-11-19(17)23(27)25-16(2)18-12-13-20(28-3)21(15-18)29-4/h5-7,9,11-13,15-16H,1,8,10,14H2,2-4H3,(H,24,26)(H,25,27).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[3-(prop-2-enoylamino)propyl]benzamide?
N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[3-(prop-2-enoylamino)propyl]benzamide has a molecular weight of 396.49 g/mol, XLogP of 3.43, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]-2-[3-(prop-2-enoylamino)propyl]benzamide is sourced from PubChem (CID 170337679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).