(4aR,10bR)-N-butyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide

C20H30N2O2 — CID 44591587

IUPAC(4aR,10bR)-N-butyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)[C@H]1OCCN(CCC)[C@@H]1CC2
InChIInChI=1S/C20H30N2O2/c1-3-5-10-21-20(23)16-7-6-15-8-9-18-19(17(15)14-16)24-13-12-22(18)11-4-2/h6-7,14,18-19H,3-5,8-13H2,1-2H3,(H,21,23)/t18-,19-/m1/s1
InChIKeyPAZHMMYMPVTXLZ-RTBURBONSA-N
MW330.47 g/mol
LogP3.31
Rot. Bonds6

About (4aR,10bR)-N-butyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide

(4aR,10bR)-N-butyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide (PubChem CID 44591587) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is (4aR,10bR)-N-butyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide.

Molecular Properties

Compound Name(4aR,10bR)-N-butyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide
PubChem CID44591587
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name(4aR,10bR)-N-butyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)[C@H]1OCCN(CCC)[C@@H]1CC2
InChIInChI=1S/C20H30N2O2/c1-3-5-10-21-20(23)16-7-6-15-8-9-18-19(17(15)14-16)24-13-12-22(18)11-4-2/h6-7,14,18-19H,3-5,8-13H2,1-2H3,(H,21,23)/t18-,19-/m1/s1
InChIKeyPAZHMMYMPVTXLZ-RTBURBONSA-N
XLogP3.31
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.31
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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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-N-butyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide?
The IUPAC name of (4aR,10bR)-N-butyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide (CID 44591587) is (4aR,10bR)-N-butyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide.
What is the SMILES notation for (4aR,10bR)-N-butyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide?
The canonical SMILES for (4aR,10bR)-N-butyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide is CCCCNC(=O)c1ccc2c(c1)[C@H]1OCCN(CCC)[C@@H]1CC2.
What is the InChIKey of (4aR,10bR)-N-butyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide?
The InChIKey is PAZHMMYMPVTXLZ-RTBURBONSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-3-5-10-21-20(23)16-7-6-15-8-9-18-19(17(15)14-16)24-13-12-22(18)11-4-2/h6-7,14,18-19H,3-5,8-13H2,1-2H3,(H,21,23)/t18-,19-/m1/s1.
What are the key properties of (4aR,10bR)-N-butyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide?
(4aR,10bR)-N-butyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide has a molecular weight of 330.47 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-N-butyl-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-9-carboxamide is sourced from PubChem (CID 44591587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).