4-[2-[2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenoxy]ethyl]-N,N-dimethylaniline

C22H27N5O — CID 67413593

IUPAC4-[2-[2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenoxy]ethyl]-N,N-dimethylaniline
SMILESCN(C)N=C(c1ccccc1OCCc1ccc(N(C)C)cc1)n1ccnc1
InChIInChI=1S/C22H27N5O/c1-25(2)19-11-9-18(10-12-19)13-16-28-21-8-6-5-7-20(21)22(24-26(3)4)27-15-14-23-17-27/h5-12,14-15,17H,13,16H2,1-4H3
InChIKeyITJOOLITQGABDD-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.34
Rot. Bonds7

About 4-[2-[2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenoxy]ethyl]-N,N-dimethylaniline

4-[2-[2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenoxy]ethyl]-N,N-dimethylaniline (PubChem CID 67413593) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[2-[2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenoxy]ethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenoxy]ethyl]-N,N-dimethylaniline
PubChem CID67413593
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name4-[2-[2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenoxy]ethyl]-N,N-dimethylaniline
SMILESCN(C)N=C(c1ccccc1OCCc1ccc(N(C)C)cc1)n1ccnc1
InChIInChI=1S/C22H27N5O/c1-25(2)19-11-9-18(10-12-19)13-16-28-21-8-6-5-7-20(21)22(24-26(3)4)27-15-14-23-17-27/h5-12,14-15,17H,13,16H2,1-4H3
InChIKeyITJOOLITQGABDD-UHFFFAOYSA-N
XLogP3.34
TPSA45.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[imidazol-1-yl-[2-(2-phenylethoxy)phenyl]methylidene]amino]-N-methylmethanamine
CID 67414235
N-[(Z)-[imidazol-1-yl-[2-[2-(4-methoxyphenyl)ethoxy]phenyl]methylidene]amino]-N-methylmethanamine
CID 87389344
N-[(E)-[[2-[(4-ethylphenyl)methoxy]phenyl]-imidazol-1-ylmethylidene]amino]-N-methylmethanamine
CID 87389655
N-ethyl-N-[(Z)-[imidazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methylidene]amino]ethanamine
CID 87390011
N-[(Z)-[imidazol-1-yl-[2-[(Z)-prop-1-enoxy]phenyl]methylidene]amino]-N-methylmethanamine
CID 87390434
N-[[(2-chlorophenyl)-imidazol-1-ylmethylidene]amino]-N-methylmethanamine
CID 67414581
N-[[imidazol-1-yl-[2-(2-phenoxyethylsulfanyl)phenyl]methylidene]amino]-N-methylmethanamine
CID 67415072
[2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenyl] 3-phenylprop-2-enoate
CID 141228676
1-imidazol-1-yl-1-(2-pentoxyphenyl)-N-piperidin-1-ylmethanimine
CID 67412800
N-(azepan-1-yl)-1-imidazol-1-yl-1-(2-octoxyphenyl)methanimine
CID 67412141
N-[[imidazol-1-yl-[3-(2-phenylethyl)thiophen-2-yl]methylidene]amino]-N-methylmethanamine
CID 148920925
1-[2-methyl-1-(2-propoxyphenyl)prop-1-enyl]imidazole
CID 3007515

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenoxy]ethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-[2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenoxy]ethyl]-N,N-dimethylaniline (CID 67413593) is 4-[2-[2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenoxy]ethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenoxy]ethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenoxy]ethyl]-N,N-dimethylaniline is CN(C)N=C(c1ccccc1OCCc1ccc(N(C)C)cc1)n1ccnc1.
What is the InChIKey of 4-[2-[2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenoxy]ethyl]-N,N-dimethylaniline?
The InChIKey is ITJOOLITQGABDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-25(2)19-11-9-18(10-12-19)13-16-28-21-8-6-5-7-20(21)22(24-26(3)4)27-15-14-23-17-27/h5-12,14-15,17H,13,16H2,1-4H3.
What are the key properties of 4-[2-[2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenoxy]ethyl]-N,N-dimethylaniline?
4-[2-[2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenoxy]ethyl]-N,N-dimethylaniline has a molecular weight of 377.49 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[N-(dimethylamino)-C-imidazol-1-ylcarbonimidoyl]phenoxy]ethyl]-N,N-dimethylaniline is sourced from PubChem (CID 67413593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).