N-tert-butyl-N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]acetamide

C20H28N6O — CID 10090439

IUPACN-tert-butyl-N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]acetamide
SMILESCC(=O)N(c1cccc(C(/C=C/N(C)C)=N/n2cnnc2C)c1)C(C)(C)C
InChIInChI=1S/C20H28N6O/c1-15-22-21-14-25(15)23-19(11-12-24(6)7)17-9-8-10-18(13-17)26(16(2)27)20(3,4)5/h8-14H,1-7H3/b12-11+,23-19+
InChIKeyATTJSVZZHPBDGA-HBMXUVKCSA-N
MW368.49 g/mol
LogP3.07
Rot. Bonds5

About N-tert-butyl-N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]acetamide

N-tert-butyl-N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]acetamide (PubChem CID 10090439) has the molecular formula C20H28N6O and a molecular weight of 368.49 g/mol. Its IUPAC name is N-tert-butyl-N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]acetamide
PubChem CID10090439
Molecular FormulaC20H28N6O
Molecular Weight368.49 g/mol
Exact Mass368.23
IUPAC NameN-tert-butyl-N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]acetamide
SMILESCC(=O)N(c1cccc(C(/C=C/N(C)C)=N/n2cnnc2C)c1)C(C)(C)C
InChIInChI=1S/C20H28N6O/c1-15-22-21-14-25(15)23-19(11-12-24(6)7)17-9-8-10-18(13-17)26(16(2)27)20(3,4)5/h8-14H,1-7H3/b12-11+,23-19+
InChIKeyATTJSVZZHPBDGA-HBMXUVKCSA-N
XLogP3.07
TPSA66.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.49
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]-N-methylacetamide
CID 51050299
N-[3-[(3E)-4-(dimethylamino)buta-1,3-dien-2-yl]phenyl]-N-methylacetamide
CID 142044368
N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-(trideuteriomethyl)acetamide
CID 91422730
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
(E,3E)-N,N-dimethyl-3-(2-methyl-4-phenylimidazol-1-yl)imino-3-(4-methylsulfanylphenyl)prop-1-en-1-amine
CID 10248972
N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-ethylethanesulfonamide
CID 67195903
N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N,2,4-trimethyl-1,3-thiazole-5-sulfonamide
CID 67198995
N-[3-[3-(dimethylamino)prop-2-enoyl]phenyl]-N-ethylazete-2-carboxamide
CID 69383812
bis[3-(dimethylamino)phenyl]methanone
CID 14534104
3-(dimethylamino)-1-[3-(methylamino)phenyl]prop-2-en-1-one
CID 67198189
3-(dimethylamino)-1-quinolin-6-ylprop-2-en-1-one
CID 155675024

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]acetamide?
The IUPAC name of N-tert-butyl-N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]acetamide (CID 10090439) is N-tert-butyl-N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]acetamide.
What is the SMILES notation for N-tert-butyl-N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]acetamide?
The canonical SMILES for N-tert-butyl-N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]acetamide is CC(=O)N(c1cccc(C(/C=C/N(C)C)=N/n2cnnc2C)c1)C(C)(C)C.
What is the InChIKey of N-tert-butyl-N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]acetamide?
The InChIKey is ATTJSVZZHPBDGA-HBMXUVKCSA-N. The full InChI is InChI=1S/C20H28N6O/c1-15-22-21-14-25(15)23-19(11-12-24(6)7)17-9-8-10-18(13-17)26(16(2)27)20(3,4)5/h8-14H,1-7H3/b12-11+,23-19+.
What are the key properties of N-tert-butyl-N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]acetamide?
N-tert-butyl-N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]acetamide has a molecular weight of 368.49 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[3-[(E)-C-[(E)-2-(dimethylamino)ethenyl]-N-(3-methyl-1,2,4-triazol-4-yl)carbonimidoyl]phenyl]acetamide is sourced from PubChem (CID 10090439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).