ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]propanoate

C33H43N3O2 — CID 155178813

IUPACethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2Cc3ccccc3CC(C)(C)C2)c1)c1ccc(NC)c(N)c1C
InChIInChI=1S/C33H43N3O2/c1-7-38-31(37)17-29(28-14-15-30(35-6)32(34)23(28)3)24-13-12-22(2)27(16-24)20-36-19-26-11-9-8-10-25(26)18-33(4,5)21-36/h8-16,29,35H,7,17-21,34H2,1-6H3
InChIKeyGJQUBKAOTYPXIA-UHFFFAOYSA-N
MW513.73 g/mol
LogP6.60
Rot. Bonds8

About ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]propanoate

ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]propanoate (PubChem CID 155178813) has the molecular formula C33H43N3O2 and a molecular weight of 513.73 g/mol. Its IUPAC name is ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]propanoate
PubChem CID155178813
Molecular FormulaC33H43N3O2
Molecular Weight513.73 g/mol
Exact Mass513.34
IUPAC Nameethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]propanoate
SMILESCCOC(=O)CC(c1ccc(C)c(CN2Cc3ccccc3CC(C)(C)C2)c1)c1ccc(NC)c(N)c1C
InChIInChI=1S/C33H43N3O2/c1-7-38-31(37)17-29(28-14-15-30(35-6)32(34)23(28)3)24-13-12-22(2)27(16-24)20-36-19-26-11-9-8-10-25(26)18-33(4,5)21-36/h8-16,29,35H,7,17-21,34H2,1-6H3
InChIKeyGJQUBKAOTYPXIA-UHFFFAOYSA-N
XLogP6.60
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.73
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]propanoate?
The IUPAC name of ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]propanoate (CID 155178813) is ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]propanoate.
What is the SMILES notation for ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]propanoate?
The canonical SMILES for ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]propanoate is CCOC(=O)CC(c1ccc(C)c(CN2Cc3ccccc3CC(C)(C)C2)c1)c1ccc(NC)c(N)c1C.
What is the InChIKey of ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]propanoate?
The InChIKey is GJQUBKAOTYPXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N3O2/c1-7-38-31(37)17-29(28-14-15-30(35-6)32(34)23(28)3)24-13-12-22(2)27(16-24)20-36-19-26-11-9-8-10-25(26)18-33(4,5)21-36/h8-16,29,35H,7,17-21,34H2,1-6H3.
What are the key properties of ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]propanoate?
ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]propanoate has a molecular weight of 513.73 g/mol, XLogP of 6.60, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-[(4,4-dimethyl-3,5-dihydro-1H-2-benzazepin-2-yl)methyl]-4-methylphenyl]propanoate is sourced from PubChem (CID 155178813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).