[bis[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methylideneamino] 2-phenylacetate

C39H37N5O4 — CID 87274383

IUPAC[bis[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methylideneamino] 2-phenylacetate
SMILESCN(C)c1ccc(C(=O)Nc2ccc(C(=NOC(=O)Cc3ccccc3)c3ccc(NC(=O)c4ccc(N(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H37N5O4/c1-43(2)34-22-14-30(15-23-34)38(46)40-32-18-10-28(11-19-32)37(42-48-36(45)26-27-8-6-5-7-9-27)29-12-20-33(21-13-29)41-39(47)31-16-24-35(25-17-31)44(3)4/h5-25H,26H2,1-4H3,(H,40,46)(H,41,47)
InChIKeyFGQLEPATSWRXRX-UHFFFAOYSA-N
MW639.76 g/mol
LogP6.86
Rot. Bonds11

About [bis[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methylideneamino] 2-phenylacetate

[bis[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methylideneamino] 2-phenylacetate (PubChem CID 87274383) has the molecular formula C39H37N5O4 and a molecular weight of 639.76 g/mol. Its IUPAC name is [bis[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methylideneamino] 2-phenylacetate.

Molecular Properties

Compound Name[bis[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methylideneamino] 2-phenylacetate
PubChem CID87274383
Molecular FormulaC39H37N5O4
Molecular Weight639.76 g/mol
Exact Mass639.28
IUPAC Name[bis[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methylideneamino] 2-phenylacetate
SMILESCN(C)c1ccc(C(=O)Nc2ccc(C(=NOC(=O)Cc3ccccc3)c3ccc(NC(=O)c4ccc(N(C)C)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H37N5O4/c1-43(2)34-22-14-30(15-23-34)38(46)40-32-18-10-28(11-19-32)37(42-48-36(45)26-27-8-6-5-7-9-27)29-12-20-33(21-13-29)41-39(47)31-16-24-35(25-17-31)44(3)4/h5-25H,26H2,1-4H3,(H,40,46)(H,41,47)
InChIKeyFGQLEPATSWRXRX-UHFFFAOYSA-N
XLogP6.86
TPSA103.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.76
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(dimethylamino)-N-[4-[2-oxo-2-(phenylmethoxyamino)ethyl]phenyl]benzamide
CID 10716154
4-N-benzyl-1-N-[4-(dimethylamino)phenyl]-4-N-methylbenzene-1,4-dicarboxamide
CID 109047140
N-[4-(dimethylamino)phenyl]-2-phenylacetamide
CID 4095589
1-N-[4-(dimethylamino)phenyl]-4-N-(2-ethylphenyl)benzene-1,4-dicarboxamide
CID 109049739
N-(4-acetamidophenyl)-4-(dimethylamino)benzamide
CID 669679
4-(chloromethyl)-N-[4-(dimethylamino)phenyl]benzamide
CID 43617033
N-[4-[4-(dimethylamino)anilino]phenyl]-2-phenylacetamide
CID 112988673
N-[4-(bromomethyl)phenyl]-4-(dimethylamino)benzamide
CID 114310879
4-(dimethylamino)-N-[2-[(2-phenylacetyl)amino]ethyl]benzamide
CID 108540008
4-(dimethylamino)-N-(4-methoxyphenyl)benzamide
CID 867710
N-[4-(dimethylamino)phenyl]-3-phenylmethoxybenzamide
CID 23733067
4-[[4-(dimethylamino)phenyl]carbamoyl]benzoyl chloride
CID 122527773

Frequently Asked Questions

What is the IUPAC name of [bis[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methylideneamino] 2-phenylacetate?
The IUPAC name of [bis[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methylideneamino] 2-phenylacetate (CID 87274383) is [bis[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methylideneamino] 2-phenylacetate.
What is the SMILES notation for [bis[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methylideneamino] 2-phenylacetate?
The canonical SMILES for [bis[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methylideneamino] 2-phenylacetate is CN(C)c1ccc(C(=O)Nc2ccc(C(=NOC(=O)Cc3ccccc3)c3ccc(NC(=O)c4ccc(N(C)C)cc4)cc3)cc2)cc1.
What is the InChIKey of [bis[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methylideneamino] 2-phenylacetate?
The InChIKey is FGQLEPATSWRXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N5O4/c1-43(2)34-22-14-30(15-23-34)38(46)40-32-18-10-28(11-19-32)37(42-48-36(45)26-27-8-6-5-7-9-27)29-12-20-33(21-13-29)41-39(47)31-16-24-35(25-17-31)44(3)4/h5-25H,26H2,1-4H3,(H,40,46)(H,41,47).
What are the key properties of [bis[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methylideneamino] 2-phenylacetate?
[bis[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methylideneamino] 2-phenylacetate has a molecular weight of 639.76 g/mol, XLogP of 6.86, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [bis[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methylideneamino] 2-phenylacetate is sourced from PubChem (CID 87274383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).