3-(3,4-dimethoxyphenyl)-N-[2-[hydroxy-(prop-2-ynylamino)methyl]phenyl]prop-2-enamide

C21H22N2O4 — CID 123922877

IUPAC3-(3,4-dimethoxyphenyl)-N-[2-[hydroxy-(prop-2-ynylamino)methyl]phenyl]prop-2-enamide
SMILESC#CCNC(O)c1ccccc1NC(=O)C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H22N2O4/c1-4-13-22-21(25)16-7-5-6-8-17(16)23-20(24)12-10-15-9-11-18(26-2)19(14-15)27-3/h1,5-12,14,21-22,25H,13H2,2-3H3,(H,23,24)
InChIKeyDLSKJTDQSNFLHB-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.57
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-N-[2-[hydroxy-(prop-2-ynylamino)methyl]phenyl]prop-2-enamide

3-(3,4-dimethoxyphenyl)-N-[2-[hydroxy-(prop-2-ynylamino)methyl]phenyl]prop-2-enamide (PubChem CID 123922877) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[2-[hydroxy-(prop-2-ynylamino)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[2-[hydroxy-(prop-2-ynylamino)methyl]phenyl]prop-2-enamide
PubChem CID123922877
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[2-[hydroxy-(prop-2-ynylamino)methyl]phenyl]prop-2-enamide
SMILESC#CCNC(O)c1ccccc1NC(=O)C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C21H22N2O4/c1-4-13-22-21(25)16-7-5-6-8-17(16)23-20(24)12-10-15-9-11-18(26-2)19(14-15)27-3/h1,5-12,14,21-22,25H,13H2,2-3H3,(H,23,24)
InChIKeyDLSKJTDQSNFLHB-UHFFFAOYSA-N
XLogP2.57
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-N-prop-2-ynylbenzamide
CID 74334393
(E)-3-(3-methoxy-4-prop-2-ynoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 135290044
(E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 7959290
N-(2-bromophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3270628
N-(2-chlorophenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 5073679
N-(2-acetylphenyl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 75981698
3-(3-bromo-4-methoxyphenyl)-N-(2-propan-2-ylphenyl)prop-2-enamide
CID 5099183
3-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 732806
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
N-[2-(1-cyanopropan-2-ylsulfanyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 72689544
N-[2-(difluoromethoxy)phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 102603110
2-chloro-6-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]benzoic acid
CID 77378923

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-[hydroxy-(prop-2-ynylamino)methyl]phenyl]prop-2-enamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[2-[hydroxy-(prop-2-ynylamino)methyl]phenyl]prop-2-enamide (CID 123922877) is 3-(3,4-dimethoxyphenyl)-N-[2-[hydroxy-(prop-2-ynylamino)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[2-[hydroxy-(prop-2-ynylamino)methyl]phenyl]prop-2-enamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[2-[hydroxy-(prop-2-ynylamino)methyl]phenyl]prop-2-enamide is C#CCNC(O)c1ccccc1NC(=O)C=Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[2-[hydroxy-(prop-2-ynylamino)methyl]phenyl]prop-2-enamide?
The InChIKey is DLSKJTDQSNFLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-4-13-22-21(25)16-7-5-6-8-17(16)23-20(24)12-10-15-9-11-18(26-2)19(14-15)27-3/h1,5-12,14,21-22,25H,13H2,2-3H3,(H,23,24).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[2-[hydroxy-(prop-2-ynylamino)methyl]phenyl]prop-2-enamide?
3-(3,4-dimethoxyphenyl)-N-[2-[hydroxy-(prop-2-ynylamino)methyl]phenyl]prop-2-enamide has a molecular weight of 366.42 g/mol, XLogP of 2.57, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[2-[hydroxy-(prop-2-ynylamino)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 123922877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).