N-[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propyl]cyclopropanecarboxamide

C18H22N2O — CID 16743124

IUPACN-[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propyl]cyclopropanecarboxamide
SMILESO=C(NCCCc1cn2c3c(cccc13)CCC2)C1CC1
InChIInChI=1S/C18H22N2O/c21-18(14-8-9-14)19-10-2-5-15-12-20-11-3-6-13-4-1-7-16(15)17(13)20/h1,4,7,12,14H,2-3,5-6,8-11H2,(H,19,21)
InChIKeyLGMKHPBEFOPMIS-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.05
Rot. Bonds5

About N-[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propyl]cyclopropanecarboxamide

N-[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propyl]cyclopropanecarboxamide (PubChem CID 16743124) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is N-[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propyl]cyclopropanecarboxamide
PubChem CID16743124
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC NameN-[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propyl]cyclopropanecarboxamide
SMILESO=C(NCCCc1cn2c3c(cccc13)CCC2)C1CC1
InChIInChI=1S/C18H22N2O/c21-18(14-8-9-14)19-10-2-5-15-12-20-11-3-6-13-4-1-7-16(15)17(13)20/h1,4,7,12,14H,2-3,5-6,8-11H2,(H,19,21)
InChIKeyLGMKHPBEFOPMIS-UHFFFAOYSA-N
XLogP3.05
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
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-[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propyl]cyclopropanecarboxamide (CID 16743124) is N-[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propyl]cyclopropanecarboxamide is O=C(NCCCc1cn2c3c(cccc13)CCC2)C1CC1.
What is the InChIKey of N-[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propyl]cyclopropanecarboxamide?
The InChIKey is LGMKHPBEFOPMIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c21-18(14-8-9-14)19-10-2-5-15-12-20-11-3-6-13-4-1-7-16(15)17(13)20/h1,4,7,12,14H,2-3,5-6,8-11H2,(H,19,21).
What are the key properties of N-[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propyl]cyclopropanecarboxamide?
N-[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propyl]cyclopropanecarboxamide has a molecular weight of 282.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)propyl]cyclopropanecarboxamide is sourced from PubChem (CID 16743124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).