methyl N-[[5-[3-(dimethylamino)prop-2-enoyl]-2-methylphenyl]methyl]carbamate

C15H20N2O3 — CID 123663859

IUPACmethyl N-[[5-[3-(dimethylamino)prop-2-enoyl]-2-methylphenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(C(=O)C=CN(C)C)ccc1C
InChIInChI=1S/C15H20N2O3/c1-11-5-6-12(14(18)7-8-17(2)3)9-13(11)10-16-15(19)20-4/h5-9H,10H2,1-4H3,(H,16,19)
InChIKeyADNHAOULPCRRDD-UHFFFAOYSA-N
MW276.34 g/mol
LogP2.11
Rot. Bonds5

About methyl N-[[5-[3-(dimethylamino)prop-2-enoyl]-2-methylphenyl]methyl]carbamate

methyl N-[[5-[3-(dimethylamino)prop-2-enoyl]-2-methylphenyl]methyl]carbamate (PubChem CID 123663859) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is methyl N-[[5-[3-(dimethylamino)prop-2-enoyl]-2-methylphenyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[5-[3-(dimethylamino)prop-2-enoyl]-2-methylphenyl]methyl]carbamate
PubChem CID123663859
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Namemethyl N-[[5-[3-(dimethylamino)prop-2-enoyl]-2-methylphenyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(C(=O)C=CN(C)C)ccc1C
InChIInChI=1S/C15H20N2O3/c1-11-5-6-12(14(18)7-8-17(2)3)9-13(11)10-16-15(19)20-4/h5-9H,10H2,1-4H3,(H,16,19)
InChIKeyADNHAOULPCRRDD-UHFFFAOYSA-N
XLogP2.11
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(dimethylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 19616589
(E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 1481362
methyl N-[(5-cyano-2-methylphenyl)methyl]carbamate
CID 90111724
3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
CID 7017237
(E)-3-(dimethylamino)-1-(3-methylphenyl)prop-2-en-1-one
CID 19807213
N-[2-chloro-5-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]acetamide
CID 23160556
3-(dimethylamino)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 66935305
1-(3,4-dichlorophenyl)-3-(dimethylamino)prop-2-en-1-one;1,1-diethoxy-N,N-dimethylmethanamine
CID 67706352
N-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]formamide
CID 173199056
3-(benzamidomethyl)-4-methylbenzoic acid
CID 178053095
(E)-3-(dimethylamino)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 20764033
3-(dimethylamino)-1-(2,5-dimethylphenyl)prop-2-en-1-one
CID 57362091

Frequently Asked Questions

What is the IUPAC name of methyl N-[[5-[3-(dimethylamino)prop-2-enoyl]-2-methylphenyl]methyl]carbamate?
The IUPAC name of methyl N-[[5-[3-(dimethylamino)prop-2-enoyl]-2-methylphenyl]methyl]carbamate (CID 123663859) is methyl N-[[5-[3-(dimethylamino)prop-2-enoyl]-2-methylphenyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[5-[3-(dimethylamino)prop-2-enoyl]-2-methylphenyl]methyl]carbamate?
The canonical SMILES for methyl N-[[5-[3-(dimethylamino)prop-2-enoyl]-2-methylphenyl]methyl]carbamate is COC(=O)NCc1cc(C(=O)C=CN(C)C)ccc1C.
What is the InChIKey of methyl N-[[5-[3-(dimethylamino)prop-2-enoyl]-2-methylphenyl]methyl]carbamate?
The InChIKey is ADNHAOULPCRRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-11-5-6-12(14(18)7-8-17(2)3)9-13(11)10-16-15(19)20-4/h5-9H,10H2,1-4H3,(H,16,19).
What are the key properties of methyl N-[[5-[3-(dimethylamino)prop-2-enoyl]-2-methylphenyl]methyl]carbamate?
methyl N-[[5-[3-(dimethylamino)prop-2-enoyl]-2-methylphenyl]methyl]carbamate has a molecular weight of 276.34 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[5-[3-(dimethylamino)prop-2-enoyl]-2-methylphenyl]methyl]carbamate is sourced from PubChem (CID 123663859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).