N-[(2-butoxyphenyl)methyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]prop-2-enamide

C19H28N2O4S — CID 166415696

IUPACN-[(2-butoxyphenyl)methyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1ccccc1OCCCC)CC1CN(S(C)(=O)=O)C1
InChIInChI=1S/C19H28N2O4S/c1-4-6-11-25-18-10-8-7-9-17(18)15-20(19(22)5-2)12-16-13-21(14-16)26(3,23)24/h5,7-10,16H,2,4,6,11-15H2,1,3H3
InChIKeyZJDMDTMHBOGKEI-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.27
Rot. Bonds10

About N-[(2-butoxyphenyl)methyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]prop-2-enamide

N-[(2-butoxyphenyl)methyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]prop-2-enamide (PubChem CID 166415696) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is N-[(2-butoxyphenyl)methyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[(2-butoxyphenyl)methyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]prop-2-enamide
PubChem CID166415696
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC NameN-[(2-butoxyphenyl)methyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]prop-2-enamide
SMILESC=CC(=O)N(Cc1ccccc1OCCCC)CC1CN(S(C)(=O)=O)C1
InChIInChI=1S/C19H28N2O4S/c1-4-6-11-25-18-10-8-7-9-17(18)15-20(19(22)5-2)12-16-13-21(14-16)26(3,23)24/h5,7-10,16H,2,4,6,11-15H2,1,3H3
InChIKeyZJDMDTMHBOGKEI-UHFFFAOYSA-N
XLogP2.27
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.27
H-Bond Donors ≤ 50
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

N-[(2-ethoxyphenyl)methyl]-N-[(1-hydroxycyclopentyl)methyl]prop-2-enamide
CID 154880571
1-(2-butoxyphenyl)propan-2-one
CID 82161473
N-(2-hydroxyethyl)-N-[(2-methoxyphenyl)methyl]prop-2-enamide
CID 54875824
2-(2-propylphenoxy)ethyl prop-2-enoate
CID 154077444
2-[(2-butoxyphenyl)methyl-methylamino]propanoic acid
CID 122036759
[2-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]phenyl] methanesulfonate
CID 71955705
methyl 3-(2-butoxyphenyl)-2-oxopropanoate
CID 82161313
N-(cyclopropylmethyl)-N-[(2-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 23822564
3-[(2-heptoxyphenyl)methyl]-1-methylpiperidin-4-ol
CID 110537623
(3aR,6aS)-2-[2-(2-ethylphenoxy)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138809274
2-[[3-(dimethylamino)propyl-prop-2-enoylamino]methyl]benzenesulfonic acid
CID 175492531
(2-dodecoxyphenyl)methanesulfonic acid
CID 87286295

Frequently Asked Questions

What is the IUPAC name of N-[(2-butoxyphenyl)methyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]prop-2-enamide?
The IUPAC name of N-[(2-butoxyphenyl)methyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]prop-2-enamide (CID 166415696) is N-[(2-butoxyphenyl)methyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]prop-2-enamide.
What is the SMILES notation for N-[(2-butoxyphenyl)methyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]prop-2-enamide?
The canonical SMILES for N-[(2-butoxyphenyl)methyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]prop-2-enamide is C=CC(=O)N(Cc1ccccc1OCCCC)CC1CN(S(C)(=O)=O)C1.
What is the InChIKey of N-[(2-butoxyphenyl)methyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]prop-2-enamide?
The InChIKey is ZJDMDTMHBOGKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c1-4-6-11-25-18-10-8-7-9-17(18)15-20(19(22)5-2)12-16-13-21(14-16)26(3,23)24/h5,7-10,16H,2,4,6,11-15H2,1,3H3.
What are the key properties of N-[(2-butoxyphenyl)methyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]prop-2-enamide?
N-[(2-butoxyphenyl)methyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]prop-2-enamide has a molecular weight of 380.51 g/mol, XLogP of 2.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butoxyphenyl)methyl]-N-[(1-methylsulfonylazetidin-3-yl)methyl]prop-2-enamide is sourced from PubChem (CID 166415696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).