4-[(dimethylamino)methyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]aniline

C27H30N4O — CID 167465619

IUPAC4-[(dimethylamino)methyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]aniline
SMILESCOc1cccc(CN(Cc2ccc(-n3ccnc3)cc2)c2ccc(CN(C)C)cc2)c1
InChIInChI=1S/C27H30N4O/c1-29(2)18-22-7-13-26(14-8-22)31(20-24-5-4-6-27(17-24)32-3)19-23-9-11-25(12-10-23)30-16-15-28-21-30/h4-17,21H,18-20H2,1-3H3
InChIKeyBKXNKYWRJXBIFR-UHFFFAOYSA-N
MW426.56 g/mol
LogP5.15
Rot. Bonds9

About 4-[(dimethylamino)methyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]aniline

4-[(dimethylamino)methyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]aniline (PubChem CID 167465619) has the molecular formula C27H30N4O and a molecular weight of 426.56 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]aniline
PubChem CID167465619
Molecular FormulaC27H30N4O
Molecular Weight426.56 g/mol
Exact Mass426.24
IUPAC Name4-[(dimethylamino)methyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]aniline
SMILESCOc1cccc(CN(Cc2ccc(-n3ccnc3)cc2)c2ccc(CN(C)C)cc2)c1
InChIInChI=1S/C27H30N4O/c1-29(2)18-22-7-13-26(14-8-22)31(20-24-5-4-6-27(17-24)32-3)19-23-9-11-25(12-10-23)30-16-15-28-21-30/h4-17,21H,18-20H2,1-3H3
InChIKeyBKXNKYWRJXBIFR-UHFFFAOYSA-N
XLogP5.15
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.56
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[[4-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
CID 167465768
3-[2-[[4-[(3-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methoxy]ethoxy]-N,N-dimethylaniline
CID 167465647
4-[[3-[(4-imidazol-1-ylphenyl)methyl-[(3-methoxyphenyl)methyl]amino]phenyl]methyl]piperazin-2-one
CID 167466139
4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]-1,3-oxazol-2-amine
CID 167466298
N-[(3-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]-3-(morpholin-4-ylmethyl)aniline
CID 167465773
N-[(3-imidazol-1-ylphenyl)methyl]-2-[2-[(3-methoxyphenyl)methoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]pyridin-4-amine
CID 167466401
4-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-N-(quinolin-7-ylmethyl)aniline
CID 167466317
1-[(3-imidazol-1-ylphenyl)methyl]-1-[(3-methoxyphenyl)methyl]thiourea
CID 167465585
5-[2-[3-(dimethylamino)phenoxy]ethoxy]-N-[(3-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]pyridin-2-amine
CID 167466322
N-[1-(4-imidazol-1-ylphenyl)ethyl]-2-(3-methoxyphenyl)acetamide
CID 18112943
1-N-ethyl-4-N,4-N-bis[(3-methoxyphenyl)methyl]-1-N-phenylbenzene-1,4-diamine
CID 70842745
3-[2-[2-(3-methoxyphenoxy)ethoxy]ethoxy]-N-[(3-methoxyphenyl)methyl]-N-[(4-pyrazol-1-ylphenyl)methyl]aniline
CID 167465198

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]aniline?
The IUPAC name of 4-[(dimethylamino)methyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]aniline (CID 167465619) is 4-[(dimethylamino)methyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-[(dimethylamino)methyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]aniline?
The canonical SMILES for 4-[(dimethylamino)methyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]aniline is COc1cccc(CN(Cc2ccc(-n3ccnc3)cc2)c2ccc(CN(C)C)cc2)c1.
What is the InChIKey of 4-[(dimethylamino)methyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]aniline?
The InChIKey is BKXNKYWRJXBIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O/c1-29(2)18-22-7-13-26(14-8-22)31(20-24-5-4-6-27(17-24)32-3)19-23-9-11-25(12-10-23)30-16-15-28-21-30/h4-17,21H,18-20H2,1-3H3.
What are the key properties of 4-[(dimethylamino)methyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]aniline?
4-[(dimethylamino)methyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]aniline has a molecular weight of 426.56 g/mol, XLogP of 5.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 167465619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).