2-[2,2-dimethyl-3-(2,2,4-trimethylpentoxy)propyl]-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-3-one

C31H47N3O3 — CID 139430602

IUPAC2-[2,2-dimethyl-3-(2,2,4-trimethylpentoxy)propyl]-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-3-one
SMILESCC(C)CC(C)(C)COCC(C)(C)CN1Cc2cc(OCCCNc3ccccn3)ccc2CCC1=O
InChIInChI=1S/C31H47N3O3/c1-24(2)19-30(3,4)22-36-23-31(5,6)21-34-20-26-18-27(13-11-25(26)12-14-29(34)35)37-17-9-16-33-28-10-7-8-15-32-28/h7-8,10-11,13,15,18,24H,9,12,14,16-17,19-23H2,1-6H3,(H,32,33)
InChIKeyUVUTYSIQEWFDSG-UHFFFAOYSA-N
MW509.74 g/mol
LogP6.35
Rot. Bonds14

About 2-[2,2-dimethyl-3-(2,2,4-trimethylpentoxy)propyl]-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-3-one

2-[2,2-dimethyl-3-(2,2,4-trimethylpentoxy)propyl]-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-3-one (PubChem CID 139430602) has the molecular formula C31H47N3O3 and a molecular weight of 509.74 g/mol. Its IUPAC name is 2-[2,2-dimethyl-3-(2,2,4-trimethylpentoxy)propyl]-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-3-one.

Molecular Properties

Compound Name2-[2,2-dimethyl-3-(2,2,4-trimethylpentoxy)propyl]-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-3-one
PubChem CID139430602
Molecular FormulaC31H47N3O3
Molecular Weight509.74 g/mol
Exact Mass509.36
IUPAC Name2-[2,2-dimethyl-3-(2,2,4-trimethylpentoxy)propyl]-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-3-one
SMILESCC(C)CC(C)(C)COCC(C)(C)CN1Cc2cc(OCCCNc3ccccn3)ccc2CCC1=O
InChIInChI=1S/C31H47N3O3/c1-24(2)19-30(3,4)22-36-23-31(5,6)21-34-20-26-18-27(13-11-25(26)12-14-29(34)35)37-17-9-16-33-28-10-7-8-15-32-28/h7-8,10-11,13,15,18,24H,9,12,14,16-17,19-23H2,1-6H3,(H,32,33)
InChIKeyUVUTYSIQEWFDSG-UHFFFAOYSA-N
XLogP6.35
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.74
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-dimethyl-3-(2,2,4-trimethylpentoxy)propyl]-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-3-one?
The IUPAC name of 2-[2,2-dimethyl-3-(2,2,4-trimethylpentoxy)propyl]-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-3-one (CID 139430602) is 2-[2,2-dimethyl-3-(2,2,4-trimethylpentoxy)propyl]-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-3-one.
What is the SMILES notation for 2-[2,2-dimethyl-3-(2,2,4-trimethylpentoxy)propyl]-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-3-one?
The canonical SMILES for 2-[2,2-dimethyl-3-(2,2,4-trimethylpentoxy)propyl]-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-3-one is CC(C)CC(C)(C)COCC(C)(C)CN1Cc2cc(OCCCNc3ccccn3)ccc2CCC1=O.
What is the InChIKey of 2-[2,2-dimethyl-3-(2,2,4-trimethylpentoxy)propyl]-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-3-one?
The InChIKey is UVUTYSIQEWFDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47N3O3/c1-24(2)19-30(3,4)22-36-23-31(5,6)21-34-20-26-18-27(13-11-25(26)12-14-29(34)35)37-17-9-16-33-28-10-7-8-15-32-28/h7-8,10-11,13,15,18,24H,9,12,14,16-17,19-23H2,1-6H3,(H,32,33).
What are the key properties of 2-[2,2-dimethyl-3-(2,2,4-trimethylpentoxy)propyl]-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-3-one?
2-[2,2-dimethyl-3-(2,2,4-trimethylpentoxy)propyl]-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-3-one has a molecular weight of 509.74 g/mol, XLogP of 6.35, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-dimethyl-3-(2,2,4-trimethylpentoxy)propyl]-8-[3-(pyridin-2-ylamino)propoxy]-4,5-dihydro-1H-2-benzazepin-3-one is sourced from PubChem (CID 139430602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).