butyl benzo[c][1]benzazocine-9-carboxylate

C20H19NO2 — CID 90942501

IUPACbutyl benzo[c][1]benzazocine-9-carboxylate
SMILESCCCCOC(=O)c1ccc2c(c1)=CC=c1cccc/c1=N/C=2
InChIInChI=1S/C20H19NO2/c1-2-3-12-23-20(22)17-10-11-18-14-21-19-7-5-4-6-15(19)8-9-16(18)13-17/h4-11,13-14H,2-3,12H2,1H3/b9-8?,15-8?,16-9?,18-14?,21-14?,21-19-
InChIKeyYNHNSGKNBALWQB-QEQZBVPASA-N
MW305.38 g/mol
LogP1.28
Rot. Bonds4

About butyl benzo[c][1]benzazocine-9-carboxylate

butyl benzo[c][1]benzazocine-9-carboxylate (PubChem CID 90942501) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is butyl benzo[c][1]benzazocine-9-carboxylate.

Molecular Properties

Compound Namebutyl benzo[c][1]benzazocine-9-carboxylate
PubChem CID90942501
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Namebutyl benzo[c][1]benzazocine-9-carboxylate
SMILESCCCCOC(=O)c1ccc2c(c1)=CC=c1cccc/c1=N/C=2
InChIInChI=1S/C20H19NO2/c1-2-3-12-23-20(22)17-10-11-18-14-21-19-7-5-4-6-15(19)8-9-16(18)13-17/h4-11,13-14H,2-3,12H2,1H3/b9-8?,15-8?,16-9?,18-14?,21-14?,21-19-
InChIKeyYNHNSGKNBALWQB-QEQZBVPASA-N
XLogP1.28
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Prop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate
CID 70456587
(5-cyclohexa-1,5-dien-1-yl-2H-pyrrol-2-yl) 2-methylbut-2-enoate
CID 71138787
ethyl 2H-3,1-benzoxazine-6-carboxylate
CID 140976929
Ethyl indeno[2,1-b]pyrrole-8-carboxylate
CID 141282379
Methyl 2,3-dihydroquinoline-7-carboxylate
CID 144298433
ethyl (3Z)-3-but-3-en-2-ylidene-4-ethyliminocyclohexa-1,5-diene-1-carboxylate
CID 145509720
Methyl 1-benzazocine-5-carboxylate
CID 154340500
6-[(1Z,3E)-3-methoxypenta-1,3-dienyl]-3-[(E)-1-(propan-2-ylideneamino)prop-1-en-2-yl]pyran-2-one
CID 142841544

Frequently Asked Questions

What is the IUPAC name of butyl benzo[c][1]benzazocine-9-carboxylate?
The IUPAC name of butyl benzo[c][1]benzazocine-9-carboxylate (CID 90942501) is butyl benzo[c][1]benzazocine-9-carboxylate.
What is the SMILES notation for butyl benzo[c][1]benzazocine-9-carboxylate?
The canonical SMILES for butyl benzo[c][1]benzazocine-9-carboxylate is CCCCOC(=O)c1ccc2c(c1)=CC=c1cccc/c1=N/C=2.
What is the InChIKey of butyl benzo[c][1]benzazocine-9-carboxylate?
The InChIKey is YNHNSGKNBALWQB-QEQZBVPASA-N. The full InChI is InChI=1S/C20H19NO2/c1-2-3-12-23-20(22)17-10-11-18-14-21-19-7-5-4-6-15(19)8-9-16(18)13-17/h4-11,13-14H,2-3,12H2,1H3/b9-8?,15-8?,16-9?,18-14?,21-14?,21-19-.
What are the key properties of butyl benzo[c][1]benzazocine-9-carboxylate?
butyl benzo[c][1]benzazocine-9-carboxylate has a molecular weight of 305.38 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl benzo[c][1]benzazocine-9-carboxylate is sourced from PubChem (CID 90942501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).