3-[4-(prop-2-enoylamino)phenyl]-N-(3-propylsulfanylphenyl)propanamide

C21H24N2O2S — CID 166422128

IUPAC3-[4-(prop-2-enoylamino)phenyl]-N-(3-propylsulfanylphenyl)propanamide
SMILESC=CC(=O)Nc1ccc(CCC(=O)Nc2cccc(SCCC)c2)cc1
InChIInChI=1S/C21H24N2O2S/c1-3-14-26-19-7-5-6-18(15-19)23-21(25)13-10-16-8-11-17(12-9-16)22-20(24)4-2/h4-9,11-12,15H,2-3,10,13-14H2,1H3,(H,22,24)(H,23,25)
InChIKeyXALGJLFVYLOHSQ-UHFFFAOYSA-N
MW368.50 g/mol
LogP4.88
Rot. Bonds9

About 3-[4-(prop-2-enoylamino)phenyl]-N-(3-propylsulfanylphenyl)propanamide

3-[4-(prop-2-enoylamino)phenyl]-N-(3-propylsulfanylphenyl)propanamide (PubChem CID 166422128) has the molecular formula C21H24N2O2S and a molecular weight of 368.50 g/mol. Its IUPAC name is 3-[4-(prop-2-enoylamino)phenyl]-N-(3-propylsulfanylphenyl)propanamide.

Molecular Properties

Compound Name3-[4-(prop-2-enoylamino)phenyl]-N-(3-propylsulfanylphenyl)propanamide
PubChem CID166422128
Molecular FormulaC21H24N2O2S
Molecular Weight368.50 g/mol
Exact Mass368.16
IUPAC Name3-[4-(prop-2-enoylamino)phenyl]-N-(3-propylsulfanylphenyl)propanamide
SMILESC=CC(=O)Nc1ccc(CCC(=O)Nc2cccc(SCCC)c2)cc1
InChIInChI=1S/C21H24N2O2S/c1-3-14-26-19-7-5-6-18(15-19)23-21(25)13-10-16-8-11-17(12-9-16)22-20(24)4-2/h4-9,11-12,15H,2-3,10,13-14H2,1H3,(H,22,24)(H,23,25)
InChIKeyXALGJLFVYLOHSQ-UHFFFAOYSA-N
XLogP4.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-[4-(prop-2-enoylamino)phenyl]propanoylamino]phenyl]carbamic acid
CID 138682756
N-[3-(2,2-difluoroethoxy)phenyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide
CID 166422007
N-methyl-N'-[3-(prop-2-enoylamino)phenyl]hexanediamide
CID 176658627
N-(4-dodecylphenyl)-6-[4-[4-(prop-2-enoylamino)phenyl]butanoylamino]hexanamide
CID 67517696
N-[4-[2-[3-(methanesulfonamido)anilino]-2-oxoethyl]phenyl]prop-2-enamide
CID 166421162
N-[1-(1-hydroxycyclobutyl)ethyl]-3-[4-(prop-2-enoylamino)phenyl]propanamide
CID 166420370
N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]butanamide
CID 19318390
methyl 2-[3-(butanoylamino)phenyl]sulfanylacetate
CID 19318417
3-(4-aminophenyl)-N-[3-(propanoylamino)phenyl]propanamide
CID 54795372
N-(4-heptylphenyl)heptanamide
CID 101077737
N-(3-ethylsulfanylphenyl)-4-(methylamino)butanamide;hydrochloride
CID 119787006
3-[4-(octanoylamino)phenyl]propanoic acid
CID 81370098

Frequently Asked Questions

What is the IUPAC name of 3-[4-(prop-2-enoylamino)phenyl]-N-(3-propylsulfanylphenyl)propanamide?
The IUPAC name of 3-[4-(prop-2-enoylamino)phenyl]-N-(3-propylsulfanylphenyl)propanamide (CID 166422128) is 3-[4-(prop-2-enoylamino)phenyl]-N-(3-propylsulfanylphenyl)propanamide.
What is the SMILES notation for 3-[4-(prop-2-enoylamino)phenyl]-N-(3-propylsulfanylphenyl)propanamide?
The canonical SMILES for 3-[4-(prop-2-enoylamino)phenyl]-N-(3-propylsulfanylphenyl)propanamide is C=CC(=O)Nc1ccc(CCC(=O)Nc2cccc(SCCC)c2)cc1.
What is the InChIKey of 3-[4-(prop-2-enoylamino)phenyl]-N-(3-propylsulfanylphenyl)propanamide?
The InChIKey is XALGJLFVYLOHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O2S/c1-3-14-26-19-7-5-6-18(15-19)23-21(25)13-10-16-8-11-17(12-9-16)22-20(24)4-2/h4-9,11-12,15H,2-3,10,13-14H2,1H3,(H,22,24)(H,23,25).
What are the key properties of 3-[4-(prop-2-enoylamino)phenyl]-N-(3-propylsulfanylphenyl)propanamide?
3-[4-(prop-2-enoylamino)phenyl]-N-(3-propylsulfanylphenyl)propanamide has a molecular weight of 368.50 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(prop-2-enoylamino)phenyl]-N-(3-propylsulfanylphenyl)propanamide is sourced from PubChem (CID 166422128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).