N,N-diethyl-4-[3',3',4',7'-tetramethyl-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]-6-yl]aniline

C37H43N3O — CID 18365536

IUPACN,N-diethyl-4-[3',3',4',7'-tetramethyl-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]-6-yl]aniline
SMILESCCN(CC)c1ccc(-c2cc3c(c4ccccc24)OC2(C=N3)N(CC(C)C)c3c(C)ccc(C)c3C2(C)C)cc1
InChIInChI=1S/C37H43N3O/c1-9-39(10-2)28-19-17-27(18-20-28)31-21-32-35(30-14-12-11-13-29(30)31)41-37(23-38-32)36(7,8)33-25(5)15-16-26(6)34(33)40(37)22-24(3)4/h11-21,23-24H,9-10,22H2,1-8H3
InChIKeyJXZLMGBXTFHQDO-UHFFFAOYSA-N
MW545.77 g/mol
LogP9.21
Rot. Bonds6

About N,N-diethyl-4-[3',3',4',7'-tetramethyl-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]-6-yl]aniline

N,N-diethyl-4-[3',3',4',7'-tetramethyl-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]-6-yl]aniline (PubChem CID 18365536) has the molecular formula C37H43N3O and a molecular weight of 545.77 g/mol. Its IUPAC name is N,N-diethyl-4-[3',3',4',7'-tetramethyl-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]-6-yl]aniline.

Molecular Properties

Compound NameN,N-diethyl-4-[3',3',4',7'-tetramethyl-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]-6-yl]aniline
PubChem CID18365536
Molecular FormulaC37H43N3O
Molecular Weight545.77 g/mol
Exact Mass545.34
IUPAC NameN,N-diethyl-4-[3',3',4',7'-tetramethyl-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]-6-yl]aniline
SMILESCCN(CC)c1ccc(-c2cc3c(c4ccccc24)OC2(C=N3)N(CC(C)C)c3c(C)ccc(C)c3C2(C)C)cc1
InChIInChI=1S/C37H43N3O/c1-9-39(10-2)28-19-17-27(18-20-28)31-21-32-35(30-14-12-11-13-29(30)31)41-37(23-38-32)36(7,8)33-25(5)15-16-26(6)34(33)40(37)22-24(3)4/h11-21,23-24H,9-10,22H2,1-8H3
InChIKeyJXZLMGBXTFHQDO-UHFFFAOYSA-N
XLogP9.21
TPSA28.07 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.77
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-[3',3',4',7'-tetramethyl-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]-6-yl]aniline?
The IUPAC name of N,N-diethyl-4-[3',3',4',7'-tetramethyl-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]-6-yl]aniline (CID 18365536) is N,N-diethyl-4-[3',3',4',7'-tetramethyl-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]-6-yl]aniline.
What is the SMILES notation for N,N-diethyl-4-[3',3',4',7'-tetramethyl-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]-6-yl]aniline?
The canonical SMILES for N,N-diethyl-4-[3',3',4',7'-tetramethyl-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]-6-yl]aniline is CCN(CC)c1ccc(-c2cc3c(c4ccccc24)OC2(C=N3)N(CC(C)C)c3c(C)ccc(C)c3C2(C)C)cc1.
What is the InChIKey of N,N-diethyl-4-[3',3',4',7'-tetramethyl-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]-6-yl]aniline?
The InChIKey is JXZLMGBXTFHQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O/c1-9-39(10-2)28-19-17-27(18-20-28)31-21-32-35(30-14-12-11-13-29(30)31)41-37(23-38-32)36(7,8)33-25(5)15-16-26(6)34(33)40(37)22-24(3)4/h11-21,23-24H,9-10,22H2,1-8H3.
What are the key properties of N,N-diethyl-4-[3',3',4',7'-tetramethyl-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]-6-yl]aniline?
N,N-diethyl-4-[3',3',4',7'-tetramethyl-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]-6-yl]aniline has a molecular weight of 545.77 g/mol, XLogP of 9.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-[3',3',4',7'-tetramethyl-1'-(2-methylpropyl)spiro[benzo[h][1,4]benzoxazine-2,2'-indole]-6-yl]aniline is sourced from PubChem (CID 18365536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).