propyl 2-[[2,2-dimethyl-3-[4-[(2-phenylbenzoyl)amino]anilino]propyl]amino]-2-phenylacetate

C35H39N3O3 — CID 58741403

IUPACpropyl 2-[[2,2-dimethyl-3-[4-[(2-phenylbenzoyl)amino]anilino]propyl]amino]-2-phenylacetate
SMILESCCCOC(=O)C(NCC(C)(C)CNc1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C35H39N3O3/c1-4-23-41-34(40)32(27-15-9-6-10-16-27)37-25-35(2,3)24-36-28-19-21-29(22-20-28)38-33(39)31-18-12-11-17-30(31)26-13-7-5-8-14-26/h5-22,32,36-37H,4,23-25H2,1-3H3,(H,38,39)
InChIKeyIBJIDLQHYSFVDT-UHFFFAOYSA-N
MW549.72 g/mol
LogP7.33
Rot. Bonds13

About propyl 2-[[2,2-dimethyl-3-[4-[(2-phenylbenzoyl)amino]anilino]propyl]amino]-2-phenylacetate

propyl 2-[[2,2-dimethyl-3-[4-[(2-phenylbenzoyl)amino]anilino]propyl]amino]-2-phenylacetate (PubChem CID 58741403) has the molecular formula C35H39N3O3 and a molecular weight of 549.72 g/mol. Its IUPAC name is propyl 2-[[2,2-dimethyl-3-[4-[(2-phenylbenzoyl)amino]anilino]propyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namepropyl 2-[[2,2-dimethyl-3-[4-[(2-phenylbenzoyl)amino]anilino]propyl]amino]-2-phenylacetate
PubChem CID58741403
Molecular FormulaC35H39N3O3
Molecular Weight549.72 g/mol
Exact Mass549.30
IUPAC Namepropyl 2-[[2,2-dimethyl-3-[4-[(2-phenylbenzoyl)amino]anilino]propyl]amino]-2-phenylacetate
SMILESCCCOC(=O)C(NCC(C)(C)CNc1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C35H39N3O3/c1-4-23-41-34(40)32(27-15-9-6-10-16-27)37-25-35(2,3)24-36-28-19-21-29(22-20-28)38-33(39)31-18-12-11-17-30(31)26-13-7-5-8-14-26/h5-22,32,36-37H,4,23-25H2,1-3H3,(H,38,39)
InChIKeyIBJIDLQHYSFVDT-UHFFFAOYSA-N
XLogP7.33
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze propyl 2-[[2,2-dimethyl-3-[4-[(2-phenylbenzoyl)amino]anilino]propyl]amino]-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 2-[[2,2-dimethyl-3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propyl]amino]-2-phenylacetate
CID 58741453
propyl 2-phenyl-2-[3-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]propylamino]acetate
CID 58741390
propyl 2-[methyl-[2-[N-methyl-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]anilino]ethyl]amino]-2-phenylacetate
CID 58741396
N-[4-(ethylamino)phenyl]-2-(4-methylphenyl)benzamide
CID 141052756
ethyl 2-[(2-hydroxy-2-methylpropyl)amino]-2-phenylacetate
CID 113357564
tert-butyl N-[4-[(2-phenylbenzoyl)amino]phenyl]carbamate;2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 70132915
(2R)-2-(2,2-dimethylbutylamino)-2-phenylacetic acid
CID 175322110
2-(2,2-dimethylbutylamino)-2-phenylacetic acid
CID 103462757
ethyl 2-[(2-hydroxy-2-methylpentyl)amino]-2-phenylacetate
CID 103952035
N-[4-(2-aminoethylamino)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 149266248
N-(4-methylsulfonylphenyl)-2-phenylbenzamide
CID 47005035
methyl 2-phenyl-2-[4-[4-[(2-phenylbenzoyl)amino]phenyl]piperazin-1-yl]acetate
CID 22499399

Frequently Asked Questions

What is the IUPAC name of propyl 2-[[2,2-dimethyl-3-[4-[(2-phenylbenzoyl)amino]anilino]propyl]amino]-2-phenylacetate?
The IUPAC name of propyl 2-[[2,2-dimethyl-3-[4-[(2-phenylbenzoyl)amino]anilino]propyl]amino]-2-phenylacetate (CID 58741403) is propyl 2-[[2,2-dimethyl-3-[4-[(2-phenylbenzoyl)amino]anilino]propyl]amino]-2-phenylacetate.
What is the SMILES notation for propyl 2-[[2,2-dimethyl-3-[4-[(2-phenylbenzoyl)amino]anilino]propyl]amino]-2-phenylacetate?
The canonical SMILES for propyl 2-[[2,2-dimethyl-3-[4-[(2-phenylbenzoyl)amino]anilino]propyl]amino]-2-phenylacetate is CCCOC(=O)C(NCC(C)(C)CNc1ccc(NC(=O)c2ccccc2-c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of propyl 2-[[2,2-dimethyl-3-[4-[(2-phenylbenzoyl)amino]anilino]propyl]amino]-2-phenylacetate?
The InChIKey is IBJIDLQHYSFVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O3/c1-4-23-41-34(40)32(27-15-9-6-10-16-27)37-25-35(2,3)24-36-28-19-21-29(22-20-28)38-33(39)31-18-12-11-17-30(31)26-13-7-5-8-14-26/h5-22,32,36-37H,4,23-25H2,1-3H3,(H,38,39).
What are the key properties of propyl 2-[[2,2-dimethyl-3-[4-[(2-phenylbenzoyl)amino]anilino]propyl]amino]-2-phenylacetate?
propyl 2-[[2,2-dimethyl-3-[4-[(2-phenylbenzoyl)amino]anilino]propyl]amino]-2-phenylacetate has a molecular weight of 549.72 g/mol, XLogP of 7.33, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[[2,2-dimethyl-3-[4-[(2-phenylbenzoyl)amino]anilino]propyl]amino]-2-phenylacetate is sourced from PubChem (CID 58741403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).