8-[4-formyl-3-[2-(methylamino)ethyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide

C28H36N4O2 — CID 166971363

IUPAC8-[4-formyl-3-[2-(methylamino)ethyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C=O)c(CCNC)c3)cc2N/C(=N/C)C1
InChIInChI=1S/C28H36N4O2/c1-5-13-32(14-6-2)28(34)25-16-23-9-7-21(17-26(23)31-27(18-25)30-4)20-8-10-24(19-33)22(15-20)11-12-29-3/h7-10,15-17,19,29H,5-6,11-14,18H2,1-4H3,(H,30,31)
InChIKeyHTYZEDKYNYRRAA-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.80
Rot. Bonds10

About 8-[4-formyl-3-[2-(methylamino)ethyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide

8-[4-formyl-3-[2-(methylamino)ethyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide (PubChem CID 166971363) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 8-[4-formyl-3-[2-(methylamino)ethyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide.

Molecular Properties

Compound Name8-[4-formyl-3-[2-(methylamino)ethyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide
PubChem CID166971363
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC Name8-[4-formyl-3-[2-(methylamino)ethyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide
SMILESCCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C=O)c(CCNC)c3)cc2N/C(=N/C)C1
InChIInChI=1S/C28H36N4O2/c1-5-13-32(14-6-2)28(34)25-16-23-9-7-21(17-26(23)31-27(18-25)30-4)20-8-10-24(19-33)22(15-20)11-12-29-3/h7-10,15-17,19,29H,5-6,11-14,18H2,1-4H3,(H,30,31)
InChIKeyHTYZEDKYNYRRAA-UHFFFAOYSA-N
XLogP4.80
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-formyl-3-[2-(methylamino)ethyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide?
The IUPAC name of 8-[4-formyl-3-[2-(methylamino)ethyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide (CID 166971363) is 8-[4-formyl-3-[2-(methylamino)ethyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide.
What is the SMILES notation for 8-[4-formyl-3-[2-(methylamino)ethyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide?
The canonical SMILES for 8-[4-formyl-3-[2-(methylamino)ethyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide is CCCN(CCC)C(=O)C1=Cc2ccc(-c3ccc(C=O)c(CCNC)c3)cc2N/C(=N/C)C1.
What is the InChIKey of 8-[4-formyl-3-[2-(methylamino)ethyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide?
The InChIKey is HTYZEDKYNYRRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-5-13-32(14-6-2)28(34)25-16-23-9-7-21(17-26(23)31-27(18-25)30-4)20-8-10-24(19-33)22(15-20)11-12-29-3/h7-10,15-17,19,29H,5-6,11-14,18H2,1-4H3,(H,30,31).
What are the key properties of 8-[4-formyl-3-[2-(methylamino)ethyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide?
8-[4-formyl-3-[2-(methylamino)ethyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide has a molecular weight of 460.62 g/mol, XLogP of 4.80, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-formyl-3-[2-(methylamino)ethyl]phenyl]-2-methylimino-N,N-dipropyl-1,3-dihydro-1-benzazepine-4-carboxamide is sourced from PubChem (CID 166971363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).