(E)-N,N-dimethyl-3-[2-[(4-nitroimidazol-1-yl)methyl]phenyl]prop-2-enamide

C15H16N4O3 — CID 20711333

IUPAC(E)-N,N-dimethyl-3-[2-[(4-nitroimidazol-1-yl)methyl]phenyl]prop-2-enamide
SMILESCN(C)C(=O)/C=C/c1ccccc1Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N4O3/c1-17(2)15(20)8-7-12-5-3-4-6-13(12)9-18-10-14(16-11-18)19(21)22/h3-8,10-11H,9H2,1-2H3/b8-7+
InChIKeyPLTUFJUTCVRBFF-BQYQJAHWSA-N
MW300.32 g/mol
LogP1.94
Rot. Bonds5

About (E)-N,N-dimethyl-3-[2-[(4-nitroimidazol-1-yl)methyl]phenyl]prop-2-enamide

(E)-N,N-dimethyl-3-[2-[(4-nitroimidazol-1-yl)methyl]phenyl]prop-2-enamide (PubChem CID 20711333) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is (E)-N,N-dimethyl-3-[2-[(4-nitroimidazol-1-yl)methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N,N-dimethyl-3-[2-[(4-nitroimidazol-1-yl)methyl]phenyl]prop-2-enamide
PubChem CID20711333
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name(E)-N,N-dimethyl-3-[2-[(4-nitroimidazol-1-yl)methyl]phenyl]prop-2-enamide
SMILESCN(C)C(=O)/C=C/c1ccccc1Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C15H16N4O3/c1-17(2)15(20)8-7-12-5-3-4-6-13(12)9-18-10-14(16-11-18)19(21)22/h3-8,10-11H,9H2,1-2H3/b8-7+
InChIKeyPLTUFJUTCVRBFF-BQYQJAHWSA-N
XLogP1.94
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3-[(4-nitroimidazol-1-yl)methyl]pyridine
CID 62470959
N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline
CID 107351765
methyl 2-[2-(4-nitroimidazol-1-yl)ethyl]benzoate
CID 154753090
N-ethyl-3-[(4-nitroimidazol-1-yl)methyl]pyridin-2-amine
CID 62464196
methyl 2-[4-[(4-nitroimidazol-1-yl)methyl]phenyl]benzoate
CID 45110275
3-bromo-4-[(4-nitroimidazol-1-yl)methyl]benzoic acid
CID 102766087
N-methyl-4-[(4-nitroimidazol-1-yl)methyl]benzamide
CID 56784450
1-methyl-5-[(4-nitroimidazol-1-yl)methyl]pyrazole-4-carboxylic acid
CID 116630192
N-methyl-4-nitro-2-[(4-nitroimidazol-1-yl)methyl]aniline
CID 62208516
3-(2-ethoxyphenyl)-N,N-dimethylprop-2-enamide
CID 76872157
3-[(4-nitroimidazol-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28889459
2-methyl-5-[(4-nitroimidazol-1-yl)methyl]furan-3-carbohydrazide
CID 63578825

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-dimethyl-3-[2-[(4-nitroimidazol-1-yl)methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N,N-dimethyl-3-[2-[(4-nitroimidazol-1-yl)methyl]phenyl]prop-2-enamide (CID 20711333) is (E)-N,N-dimethyl-3-[2-[(4-nitroimidazol-1-yl)methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N,N-dimethyl-3-[2-[(4-nitroimidazol-1-yl)methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N,N-dimethyl-3-[2-[(4-nitroimidazol-1-yl)methyl]phenyl]prop-2-enamide is CN(C)C(=O)/C=C/c1ccccc1Cn1cnc([N+](=O)[O-])c1.
What is the InChIKey of (E)-N,N-dimethyl-3-[2-[(4-nitroimidazol-1-yl)methyl]phenyl]prop-2-enamide?
The InChIKey is PLTUFJUTCVRBFF-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-17(2)15(20)8-7-12-5-3-4-6-13(12)9-18-10-14(16-11-18)19(21)22/h3-8,10-11H,9H2,1-2H3/b8-7+.
What are the key properties of (E)-N,N-dimethyl-3-[2-[(4-nitroimidazol-1-yl)methyl]phenyl]prop-2-enamide?
(E)-N,N-dimethyl-3-[2-[(4-nitroimidazol-1-yl)methyl]phenyl]prop-2-enamide has a molecular weight of 300.32 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-dimethyl-3-[2-[(4-nitroimidazol-1-yl)methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 20711333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).