5-chloro-N-(3-phenylpropyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

C20H19ClN2O2 — CID 20916386

IUPAC5-chloro-N-(3-phenylpropyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESO=C(NCCCc1ccccc1)c1cc2c(Cl)ccc3c2n1CCO3
InChIInChI=1S/C20H19ClN2O2/c21-16-8-9-18-19-15(16)13-17(23(19)11-12-25-18)20(24)22-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,13H,4,7,10-12H2,(H,22,24)
InChIKeyRSKJACMJPPQMMS-UHFFFAOYSA-N
MW354.84 g/mol
LogP4.05
Rot. Bonds5

About 5-chloro-N-(3-phenylpropyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide

5-chloro-N-(3-phenylpropyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (PubChem CID 20916386) has the molecular formula C20H19ClN2O2 and a molecular weight of 354.84 g/mol. Its IUPAC name is 5-chloro-N-(3-phenylpropyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-(3-phenylpropyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
PubChem CID20916386
Molecular FormulaC20H19ClN2O2
Molecular Weight354.84 g/mol
Exact Mass354.11
IUPAC Name5-chloro-N-(3-phenylpropyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
SMILESO=C(NCCCc1ccccc1)c1cc2c(Cl)ccc3c2n1CCO3
InChIInChI=1S/C20H19ClN2O2/c21-16-8-9-18-19-15(16)13-17(23(19)11-12-25-18)20(24)22-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,13H,4,7,10-12H2,(H,22,24)
InChIKeyRSKJACMJPPQMMS-UHFFFAOYSA-N
XLogP4.05
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.84
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N,N-dimethyl-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide
CID 53015541
3,6-dichloro-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 26518394
2-(1,3-benzodioxol-5-yl)-N-(3-phenylpropyl)acetamide
CID 110767409
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-phenylpropyl)propanamide
CID 31946678
4-(morpholine-4-carbonyl)-N-(3-phenylpropyl)benzamide
CID 109045457
5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(3-phenylpropyl)pyridine-2-carboxamide
CID 109194885
2-chloro-5-morpholin-4-ylsulfonyl-N-(4-phenylbutyl)benzamide
CID 17484284
N-(2-phenylethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 16547660
2-(7-fluoro-2,3-dihydro-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 86972389
3-morpholin-4-yl-3-oxo-N-(3-phenylpropyl)propanamide
CID 108943481
5-methyl-2-phenyl-N-(3-phenylpropyl)pyrazole-3-carboxamide
CID 20861279
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-phenylpropyl)acetamide
CID 108998701

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-phenylpropyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The IUPAC name of 5-chloro-N-(3-phenylpropyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide (CID 20916386) is 5-chloro-N-(3-phenylpropyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide.
What is the SMILES notation for 5-chloro-N-(3-phenylpropyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The canonical SMILES for 5-chloro-N-(3-phenylpropyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is O=C(NCCCc1ccccc1)c1cc2c(Cl)ccc3c2n1CCO3.
What is the InChIKey of 5-chloro-N-(3-phenylpropyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
The InChIKey is RSKJACMJPPQMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O2/c21-16-8-9-18-19-15(16)13-17(23(19)11-12-25-18)20(24)22-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,13H,4,7,10-12H2,(H,22,24).
What are the key properties of 5-chloro-N-(3-phenylpropyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide?
5-chloro-N-(3-phenylpropyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide has a molecular weight of 354.84 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-phenylpropyl)-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene-2-carboxamide is sourced from PubChem (CID 20916386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).