N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-5-(4-tert-butylphenyl)-N-methylpentan-1-amine

C33H41NO — CID 54041174

IUPACN-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-5-(4-tert-butylphenyl)-N-methylpentan-1-amine
SMILESCCC(=c1ccc2c(c1)OCc1ccccc1C=2)N(C)CCCCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H41NO/c1-6-31(27-17-18-28-22-26-13-9-10-14-29(26)24-35-32(28)23-27)34(5)21-11-7-8-12-25-15-19-30(20-16-25)33(2,3)4/h9-10,13-20,22-23H,6-8,11-12,21,24H2,1-5H3
InChIKeyLMLOGJQCMHLNLN-UHFFFAOYSA-N
MW467.70 g/mol
LogP6.57
Rot. Bonds8

About N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-5-(4-tert-butylphenyl)-N-methylpentan-1-amine

N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-5-(4-tert-butylphenyl)-N-methylpentan-1-amine (PubChem CID 54041174) has the molecular formula C33H41NO and a molecular weight of 467.70 g/mol. Its IUPAC name is N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-5-(4-tert-butylphenyl)-N-methylpentan-1-amine.

Molecular Properties

Compound NameN-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-5-(4-tert-butylphenyl)-N-methylpentan-1-amine
PubChem CID54041174
Molecular FormulaC33H41NO
Molecular Weight467.70 g/mol
Exact Mass467.32
IUPAC NameN-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-5-(4-tert-butylphenyl)-N-methylpentan-1-amine
SMILESCCC(=c1ccc2c(c1)OCc1ccccc1C=2)N(C)CCCCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C33H41NO/c1-6-31(27-17-18-28-22-26-13-9-10-14-29(26)24-35-32(28)23-27)34(5)21-11-7-8-12-25-15-19-30(20-16-25)33(2,3)4/h9-10,13-20,22-23H,6-8,11-12,21,24H2,1-5H3
InChIKeyLMLOGJQCMHLNLN-UHFFFAOYSA-N
XLogP6.57
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.70
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-5-(4-tert-butylphenyl)-N-methylpentan-1-amine?
The IUPAC name of N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-5-(4-tert-butylphenyl)-N-methylpentan-1-amine (CID 54041174) is N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-5-(4-tert-butylphenyl)-N-methylpentan-1-amine.
What is the SMILES notation for N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-5-(4-tert-butylphenyl)-N-methylpentan-1-amine?
The canonical SMILES for N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-5-(4-tert-butylphenyl)-N-methylpentan-1-amine is CCC(=c1ccc2c(c1)OCc1ccccc1C=2)N(C)CCCCCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-5-(4-tert-butylphenyl)-N-methylpentan-1-amine?
The InChIKey is LMLOGJQCMHLNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41NO/c1-6-31(27-17-18-28-22-26-13-9-10-14-29(26)24-35-32(28)23-27)34(5)21-11-7-8-12-25-15-19-30(20-16-25)33(2,3)4/h9-10,13-20,22-23H,6-8,11-12,21,24H2,1-5H3.
What are the key properties of N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-5-(4-tert-butylphenyl)-N-methylpentan-1-amine?
N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-5-(4-tert-butylphenyl)-N-methylpentan-1-amine has a molecular weight of 467.70 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-5-(4-tert-butylphenyl)-N-methylpentan-1-amine is sourced from PubChem (CID 54041174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).