N-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]formamide

C12H14N2O2 — CID 173199056

IUPACN-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]formamide
SMILESCN(C)/C=C/C(=O)c1ccc(NC=O)cc1
InChIInChI=1S/C12H14N2O2/c1-14(2)8-7-12(16)10-3-5-11(6-4-10)13-9-15/h3-9H,1-2H3,(H,13,15)/b8-7+
InChIKeyNLJXSGRAHROJOL-BQYQJAHWSA-N
MW218.26 g/mol
LogP1.51
Rot. Bonds5

About N-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]formamide

N-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]formamide (PubChem CID 173199056) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is N-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]formamide.

Molecular Properties

Compound NameN-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]formamide
PubChem CID173199056
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC NameN-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]formamide
SMILESCN(C)/C=C/C(=O)c1ccc(NC=O)cc1
InChIInChI=1S/C12H14N2O2/c1-14(2)8-7-12(16)10-3-5-11(6-4-10)13-9-15/h3-9H,1-2H3,(H,13,15)/b8-7+
InChIKeyNLJXSGRAHROJOL-BQYQJAHWSA-N
XLogP1.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 66935305
3-(dimethylamino)-1-(4-phenylphenyl)prop-2-en-1-one
CID 737448
3-(dimethylamino)-1-pyridin-4-ylprop-2-en-1-one
CID 714531
(Z)-3-(dimethylamino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 19616589
(E)-3-(dimethylamino)-1-[4-[2-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenoxy]ethoxy]phenyl]prop-2-en-1-one
CID 71482427
(E)-1-(3,4-difluorophenyl)-3-(dimethylamino)prop-2-en-1-one
CID 63706116
3-(dimethylamino)-1-[3-(methylamino)phenyl]prop-2-en-1-one
CID 67198189
2-[4-[4-[3-(dimethylamino)prop-2-enoyl]phenyl]cyclohexyl]acetic acid
CID 69004624
(E)-3-(4-methylanilino)-1-(4-methylphenyl)prop-2-en-1-one
CID 2267437
(E)-1-(4-cyclohexylphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 1472918
(E)-3-(dimethylamino)-1-(4-propoxyphenyl)prop-2-en-1-one
CID 20764033
(E)-1-(3,4-dimethoxyphenyl)-3-(dimethylamino)prop-2-en-1-one
CID 1481362

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]formamide?
The IUPAC name of N-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]formamide (CID 173199056) is N-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]formamide.
What is the SMILES notation for N-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]formamide?
The canonical SMILES for N-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]formamide is CN(C)/C=C/C(=O)c1ccc(NC=O)cc1.
What is the InChIKey of N-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]formamide?
The InChIKey is NLJXSGRAHROJOL-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-14(2)8-7-12(16)10-3-5-11(6-4-10)13-9-15/h3-9H,1-2H3,(H,13,15)/b8-7+.
What are the key properties of N-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]formamide?
N-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]formamide has a molecular weight of 218.26 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]formamide is sourced from PubChem (CID 173199056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).