N-[4-[5-[2-(dimethylamino)-2-oxoethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(N-ethylanilino)acetamide

C31H36N4O4 — CID 70065050

IUPACN-[4-[5-[2-(dimethylamino)-2-oxoethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(N-ethylanilino)acetamide
SMILESCCN(CC(=O)Nc1ccc(C(=O)N2CCCC(OCC(=O)N(C)C)c3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C31H36N4O4/c1-4-34(25-11-6-5-7-12-25)21-29(36)32-24-18-16-23(17-19-24)31(38)35-20-10-15-28(39-22-30(37)33(2)3)26-13-8-9-14-27(26)35/h5-9,11-14,16-19,28H,4,10,15,20-22H2,1-3H3,(H,32,36)
InChIKeyGAEJEBKESDCQDL-UHFFFAOYSA-N
MW528.65 g/mol
LogP4.74
Rot. Bonds9

About N-[4-[5-[2-(dimethylamino)-2-oxoethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(N-ethylanilino)acetamide

N-[4-[5-[2-(dimethylamino)-2-oxoethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(N-ethylanilino)acetamide (PubChem CID 70065050) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is N-[4-[5-[2-(dimethylamino)-2-oxoethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(N-ethylanilino)acetamide.

Molecular Properties

Compound NameN-[4-[5-[2-(dimethylamino)-2-oxoethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(N-ethylanilino)acetamide
PubChem CID70065050
Molecular FormulaC31H36N4O4
Molecular Weight528.65 g/mol
Exact Mass528.27
IUPAC NameN-[4-[5-[2-(dimethylamino)-2-oxoethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(N-ethylanilino)acetamide
SMILESCCN(CC(=O)Nc1ccc(C(=O)N2CCCC(OCC(=O)N(C)C)c3ccccc32)cc1)c1ccccc1
InChIInChI=1S/C31H36N4O4/c1-4-34(25-11-6-5-7-12-25)21-29(36)32-24-18-16-23(17-19-24)31(38)35-20-10-15-28(39-22-30(37)33(2)3)26-13-8-9-14-27(26)35/h5-9,11-14,16-19,28H,4,10,15,20-22H2,1-3H3,(H,32,36)
InChIKeyGAEJEBKESDCQDL-UHFFFAOYSA-N
XLogP4.74
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[2-(dimethylamino)-2-oxoethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(N-ethylanilino)acetamide?
The IUPAC name of N-[4-[5-[2-(dimethylamino)-2-oxoethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(N-ethylanilino)acetamide (CID 70065050) is N-[4-[5-[2-(dimethylamino)-2-oxoethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(N-ethylanilino)acetamide.
What is the SMILES notation for N-[4-[5-[2-(dimethylamino)-2-oxoethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(N-ethylanilino)acetamide?
The canonical SMILES for N-[4-[5-[2-(dimethylamino)-2-oxoethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(N-ethylanilino)acetamide is CCN(CC(=O)Nc1ccc(C(=O)N2CCCC(OCC(=O)N(C)C)c3ccccc32)cc1)c1ccccc1.
What is the InChIKey of N-[4-[5-[2-(dimethylamino)-2-oxoethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(N-ethylanilino)acetamide?
The InChIKey is GAEJEBKESDCQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-4-34(25-11-6-5-7-12-25)21-29(36)32-24-18-16-23(17-19-24)31(38)35-20-10-15-28(39-22-30(37)33(2)3)26-13-8-9-14-27(26)35/h5-9,11-14,16-19,28H,4,10,15,20-22H2,1-3H3,(H,32,36).
What are the key properties of N-[4-[5-[2-(dimethylamino)-2-oxoethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(N-ethylanilino)acetamide?
N-[4-[5-[2-(dimethylamino)-2-oxoethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(N-ethylanilino)acetamide has a molecular weight of 528.65 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[2-(dimethylamino)-2-oxoethoxy]-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl]phenyl]-2-(N-ethylanilino)acetamide is sourced from PubChem (CID 70065050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).