1-[4-(dimethylamino)phenyl]-2-[[3-[[2-[4-(dimethylamino)phenyl]-2-oxoethyl]iminomethyl]-5-phenylmethoxyphenyl]methylamino]ethanone

C35H38N4O3 — CID 158437253

IUPAC1-[4-(dimethylamino)phenyl]-2-[[3-[[2-[4-(dimethylamino)phenyl]-2-oxoethyl]iminomethyl]-5-phenylmethoxyphenyl]methylamino]ethanone
SMILESCN(C)c1ccc(C(=O)C/N=C/c2cc(CNCC(=O)c3ccc(N(C)C)cc3)cc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C35H38N4O3/c1-38(2)31-14-10-29(11-15-31)34(40)23-36-21-27-18-28(20-33(19-27)42-25-26-8-6-5-7-9-26)22-37-24-35(41)30-12-16-32(17-13-30)39(3)4/h5-21,37H,22-25H2,1-4H3/b36-21+
InChIKeyHCJOODUWTOQLCC-QLQYKETESA-N
MW562.71 g/mol
LogP5.67
Rot. Bonds14

About 1-[4-(dimethylamino)phenyl]-2-[[3-[[2-[4-(dimethylamino)phenyl]-2-oxoethyl]iminomethyl]-5-phenylmethoxyphenyl]methylamino]ethanone

1-[4-(dimethylamino)phenyl]-2-[[3-[[2-[4-(dimethylamino)phenyl]-2-oxoethyl]iminomethyl]-5-phenylmethoxyphenyl]methylamino]ethanone (PubChem CID 158437253) has the molecular formula C35H38N4O3 and a molecular weight of 562.71 g/mol. Its IUPAC name is 1-[4-(dimethylamino)phenyl]-2-[[3-[[2-[4-(dimethylamino)phenyl]-2-oxoethyl]iminomethyl]-5-phenylmethoxyphenyl]methylamino]ethanone.

Molecular Properties

Compound Name1-[4-(dimethylamino)phenyl]-2-[[3-[[2-[4-(dimethylamino)phenyl]-2-oxoethyl]iminomethyl]-5-phenylmethoxyphenyl]methylamino]ethanone
PubChem CID158437253
Molecular FormulaC35H38N4O3
Molecular Weight562.71 g/mol
Exact Mass562.29
IUPAC Name1-[4-(dimethylamino)phenyl]-2-[[3-[[2-[4-(dimethylamino)phenyl]-2-oxoethyl]iminomethyl]-5-phenylmethoxyphenyl]methylamino]ethanone
SMILESCN(C)c1ccc(C(=O)C/N=C/c2cc(CNCC(=O)c3ccc(N(C)C)cc3)cc(OCc3ccccc3)c2)cc1
InChIInChI=1S/C35H38N4O3/c1-38(2)31-14-10-29(11-15-31)34(40)23-36-21-27-18-28(20-33(19-27)42-25-26-8-6-5-7-9-26)22-37-24-35(41)30-12-16-32(17-13-30)39(3)4/h5-21,37H,22-25H2,1-4H3/b36-21+
InChIKeyHCJOODUWTOQLCC-QLQYKETESA-N
XLogP5.67
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.71
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(dimethylamino)phenyl]-2-[[3-[[2-[4-(dimethylamino)phenyl]-2-oxoethyl]iminomethyl]-5-methoxyphenyl]methylideneamino]ethanone
CID 159822697
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 4932922
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 6234024
(3-phenylmethoxyphenyl)methyl N-[[4-(dimethylamino)benzoyl]amino]carbamate
CID 6733878
3-(dimethylamino)-N-[(3-phenylmethoxyphenyl)methyl]benzamide
CID 52685710
N-[4-(dimethylamino)phenyl]-3-phenylmethoxybenzamide
CID 23733067
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7149521
N,N-dimethyl-4-[(4-phenylmethoxyphenyl)iminomethyl]aniline
CID 23965821
2-[4-(dimethylamino)anilino]-N-(4-phenylmethoxyphenyl)acetamide
CID 109010303
N-ethyl-2-[(3-phenylmethoxyphenyl)methylamino]acetamide
CID 69313120
[5-[2-(benzylamino)acetyl]-2-hydroxyphenyl] formate
CID 155212785
4-[(3-formylphenoxy)methyl]-N-methyl-N-phenylbenzamide
CID 139661611

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)phenyl]-2-[[3-[[2-[4-(dimethylamino)phenyl]-2-oxoethyl]iminomethyl]-5-phenylmethoxyphenyl]methylamino]ethanone?
The IUPAC name of 1-[4-(dimethylamino)phenyl]-2-[[3-[[2-[4-(dimethylamino)phenyl]-2-oxoethyl]iminomethyl]-5-phenylmethoxyphenyl]methylamino]ethanone (CID 158437253) is 1-[4-(dimethylamino)phenyl]-2-[[3-[[2-[4-(dimethylamino)phenyl]-2-oxoethyl]iminomethyl]-5-phenylmethoxyphenyl]methylamino]ethanone.
What is the SMILES notation for 1-[4-(dimethylamino)phenyl]-2-[[3-[[2-[4-(dimethylamino)phenyl]-2-oxoethyl]iminomethyl]-5-phenylmethoxyphenyl]methylamino]ethanone?
The canonical SMILES for 1-[4-(dimethylamino)phenyl]-2-[[3-[[2-[4-(dimethylamino)phenyl]-2-oxoethyl]iminomethyl]-5-phenylmethoxyphenyl]methylamino]ethanone is CN(C)c1ccc(C(=O)C/N=C/c2cc(CNCC(=O)c3ccc(N(C)C)cc3)cc(OCc3ccccc3)c2)cc1.
What is the InChIKey of 1-[4-(dimethylamino)phenyl]-2-[[3-[[2-[4-(dimethylamino)phenyl]-2-oxoethyl]iminomethyl]-5-phenylmethoxyphenyl]methylamino]ethanone?
The InChIKey is HCJOODUWTOQLCC-QLQYKETESA-N. The full InChI is InChI=1S/C35H38N4O3/c1-38(2)31-14-10-29(11-15-31)34(40)23-36-21-27-18-28(20-33(19-27)42-25-26-8-6-5-7-9-26)22-37-24-35(41)30-12-16-32(17-13-30)39(3)4/h5-21,37H,22-25H2,1-4H3/b36-21+.
What are the key properties of 1-[4-(dimethylamino)phenyl]-2-[[3-[[2-[4-(dimethylamino)phenyl]-2-oxoethyl]iminomethyl]-5-phenylmethoxyphenyl]methylamino]ethanone?
1-[4-(dimethylamino)phenyl]-2-[[3-[[2-[4-(dimethylamino)phenyl]-2-oxoethyl]iminomethyl]-5-phenylmethoxyphenyl]methylamino]ethanone has a molecular weight of 562.71 g/mol, XLogP of 5.67, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)phenyl]-2-[[3-[[2-[4-(dimethylamino)phenyl]-2-oxoethyl]iminomethyl]-5-phenylmethoxyphenyl]methylamino]ethanone is sourced from PubChem (CID 158437253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).