1-[2,3-dimethyl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-4-yl)butan-2-yl]-4-propan-2-yl-2,3,6,7-tetrahydroazepine

C24H44N2 — CID 130305589

IUPAC1-[2,3-dimethyl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-4-yl)butan-2-yl]-4-propan-2-yl-2,3,6,7-tetrahydroazepine
SMILESCC(C)C1=CCCN(C(C)(C)C(C)(C)C2C=CCN(C(C)C)CC2)CC1
InChIInChI=1S/C24H44N2/c1-19(2)21-11-9-16-26(18-13-21)24(7,8)23(5,6)22-12-10-15-25(17-14-22)20(3)4/h10-12,19-20,22H,9,13-18H2,1-8H3
InChIKeyKBQQLBLBRURXSW-UHFFFAOYSA-N
MW360.63 g/mol
LogP5.76
Rot. Bonds5

About 1-[2,3-dimethyl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-4-yl)butan-2-yl]-4-propan-2-yl-2,3,6,7-tetrahydroazepine

1-[2,3-dimethyl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-4-yl)butan-2-yl]-4-propan-2-yl-2,3,6,7-tetrahydroazepine (PubChem CID 130305589) has the molecular formula C24H44N2 and a molecular weight of 360.63 g/mol. Its IUPAC name is 1-[2,3-dimethyl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-4-yl)butan-2-yl]-4-propan-2-yl-2,3,6,7-tetrahydroazepine.

Molecular Properties

Compound Name1-[2,3-dimethyl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-4-yl)butan-2-yl]-4-propan-2-yl-2,3,6,7-tetrahydroazepine
PubChem CID130305589
Molecular FormulaC24H44N2
Molecular Weight360.63 g/mol
Exact Mass360.35
IUPAC Name1-[2,3-dimethyl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-4-yl)butan-2-yl]-4-propan-2-yl-2,3,6,7-tetrahydroazepine
SMILESCC(C)C1=CCCN(C(C)(C)C(C)(C)C2C=CCN(C(C)C)CC2)CC1
InChIInChI=1S/C24H44N2/c1-19(2)21-11-9-16-26(18-13-21)24(7,8)23(5,6)22-12-10-15-25(17-14-22)20(3)4/h10-12,19-20,22H,9,13-18H2,1-8H3
InChIKeyKBQQLBLBRURXSW-UHFFFAOYSA-N
XLogP5.76
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.63
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2,3-dimethyl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-4-yl)butan-2-yl]-4-propan-2-yl-2,3,6,7-tetrahydroazepine?
The IUPAC name of 1-[2,3-dimethyl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-4-yl)butan-2-yl]-4-propan-2-yl-2,3,6,7-tetrahydroazepine (CID 130305589) is 1-[2,3-dimethyl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-4-yl)butan-2-yl]-4-propan-2-yl-2,3,6,7-tetrahydroazepine.
What is the SMILES notation for 1-[2,3-dimethyl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-4-yl)butan-2-yl]-4-propan-2-yl-2,3,6,7-tetrahydroazepine?
The canonical SMILES for 1-[2,3-dimethyl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-4-yl)butan-2-yl]-4-propan-2-yl-2,3,6,7-tetrahydroazepine is CC(C)C1=CCCN(C(C)(C)C(C)(C)C2C=CCN(C(C)C)CC2)CC1.
What is the InChIKey of 1-[2,3-dimethyl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-4-yl)butan-2-yl]-4-propan-2-yl-2,3,6,7-tetrahydroazepine?
The InChIKey is KBQQLBLBRURXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2/c1-19(2)21-11-9-16-26(18-13-21)24(7,8)23(5,6)22-12-10-15-25(17-14-22)20(3)4/h10-12,19-20,22H,9,13-18H2,1-8H3.
What are the key properties of 1-[2,3-dimethyl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-4-yl)butan-2-yl]-4-propan-2-yl-2,3,6,7-tetrahydroazepine?
1-[2,3-dimethyl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-4-yl)butan-2-yl]-4-propan-2-yl-2,3,6,7-tetrahydroazepine has a molecular weight of 360.63 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-dimethyl-3-(1-propan-2-yl-2,3,4,7-tetrahydroazepin-4-yl)butan-2-yl]-4-propan-2-yl-2,3,6,7-tetrahydroazepine is sourced from PubChem (CID 130305589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).