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

C34H41NO2 — CID 54501588

IUPACN-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexanamide
SMILESCCC(=c1ccc2c(c1)OCc1ccccc1C=2)N(C)C(=O)CCCCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C34H41NO2/c1-6-31(27-18-19-28-22-26-13-10-11-14-29(26)24-37-32(28)23-27)35(5)33(36)15-9-7-8-12-25-16-20-30(21-17-25)34(2,3)4/h10-11,13-14,16-23H,6-9,12,15,24H2,1-5H3
InChIKeyYCUNIUXKVFIRFS-UHFFFAOYSA-N
MW495.71 g/mol
LogP6.49
Rot. Bonds8

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

N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexanamide (PubChem CID 54501588) has the molecular formula C34H41NO2 and a molecular weight of 495.71 g/mol. Its IUPAC name is N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexanamide.

Molecular Properties

Compound NameN-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexanamide
PubChem CID54501588
Molecular FormulaC34H41NO2
Molecular Weight495.71 g/mol
Exact Mass495.31
IUPAC NameN-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexanamide
SMILESCCC(=c1ccc2c(c1)OCc1ccccc1C=2)N(C)C(=O)CCCCCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C34H41NO2/c1-6-31(27-18-19-28-22-26-13-10-11-14-29(26)24-37-32(28)23-27)35(5)33(36)15-9-7-8-12-25-16-20-30(21-17-25)34(2,3)4/h10-11,13-14,16-23H,6-9,12,15,24H2,1-5H3
InChIKeyYCUNIUXKVFIRFS-UHFFFAOYSA-N
XLogP6.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.71
LogP ≤ 56.49
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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Related Compounds

2-(4-Benzyloxy-cyclohexa-1,3-dienyl)-N-methyl-N-phenethyl-acetamide
CID 44356239
N-methyl-2-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]propanamide
CID 143814458
N-methyl-1-[4-(2-methylpropyl)phenyl]-N-[(3R)-3-phenyl-3-[4-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]oxypropyl]cyclopropane-1-carboxamide
CID 143814475
2,3-Dimethyl-11-methylidene-6,12-dihydro-[2]benzoxocino[4,3-c]pyridin-1-one
CID 135016118
6-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)hexan-1-ol
CID 53637436
N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-4-(4-tert-butylphenyl)-N-methylbutan-1-amine
CID 53687198
N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-5-(4-tert-butylphenyl)-N-methylpentan-1-amine
CID 54041174
N-[3-(4aH-benzo[c][1]benzoxepin-6-ylidene)propyl]-4-(4-tert-butylphenyl)-N-methylbutan-1-amine
CID 54186579
5-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)pentan-1-one
CID 54248816
4-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)butan-1-one
CID 54437358
6-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl-methylamino]-1-(4-tert-butylphenyl)hexan-1-one
CID 54471587
N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexan-1-amine
CID 54570377

Frequently Asked Questions

What is the IUPAC name of N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexanamide?
The IUPAC name of N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexanamide (CID 54501588) is N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexanamide.
What is the SMILES notation for N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexanamide?
The canonical SMILES for N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexanamide is CCC(=c1ccc2c(c1)OCc1ccccc1C=2)N(C)C(=O)CCCCCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexanamide?
The InChIKey is YCUNIUXKVFIRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO2/c1-6-31(27-18-19-28-22-26-13-10-11-14-29(26)24-37-32(28)23-27)35(5)33(36)15-9-7-8-12-25-16-20-30(21-17-25)34(2,3)4/h10-11,13-14,16-23H,6-9,12,15,24H2,1-5H3.
What are the key properties of N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexanamide?
N-[1-(6H-benzo[c][1]benzoxepin-3-ylidene)propyl]-6-(4-tert-butylphenyl)-N-methylhexanamide has a molecular weight of 495.71 g/mol, XLogP of 6.49, 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]-6-(4-tert-butylphenyl)-N-methylhexanamide is sourced from PubChem (CID 54501588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).