5-methyl-N-(4-methylphenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine

C21H23N3O — CID 139237692

IUPAC5-methyl-N-(4-methylphenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine
SMILESCC1=C2CCCC2=NNC(Nc2ccc(C)cc2)(c2ccccc2)O1
InChIInChI=1S/C21H23N3O/c1-15-11-13-18(14-12-15)22-21(17-7-4-3-5-8-17)24-23-20-10-6-9-19(20)16(2)25-21/h3-5,7-8,11-14,22,24H,6,9-10H2,1-2H3
InChIKeyLVDRTJBNRAMBPB-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.65
Rot. Bonds3

About 5-methyl-N-(4-methylphenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine

5-methyl-N-(4-methylphenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine (PubChem CID 139237692) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 5-methyl-N-(4-methylphenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine.

Molecular Properties

Compound Name5-methyl-N-(4-methylphenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine
PubChem CID139237692
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name5-methyl-N-(4-methylphenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine
SMILESCC1=C2CCCC2=NNC(Nc2ccc(C)cc2)(c2ccccc2)O1
InChIInChI=1S/C21H23N3O/c1-15-11-13-18(14-12-15)22-21(17-7-4-3-5-8-17)24-23-20-10-6-9-19(20)16(2)25-21/h3-5,7-8,11-14,22,24H,6,9-10H2,1-2H3
InChIKeyLVDRTJBNRAMBPB-UHFFFAOYSA-N
XLogP4.65
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-methyl-N-(4-methylphenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine with MolForge

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Related Compounds

2-Phenyl-4-methyl-5-methylphenylaminooxazole
CID 129809101
[5-Methyl-2,3-bis(4-methylphenyl)-1,3,4-oxadiazol-2-yl]cyanamide
CID 134840261
5-methyl-N,3-diphenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine
CID 139237691
N-(4-methoxyphenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine
CID 139237693
N-(4-chlorophenyl)-5-methyl-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine
CID 139237694
5-methyl-N-(4-nitrophenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine
CID 139237695
11-Oxa-6,7,9-triazaspiro[4.6]undec-9-ene-8-thione, 7,10-diphenyl-
CID 6421993
N-[1-(2,2-dimethyl-5-phenyl-1,3,4-oxadiazol-3-yl)ethenyl]aniline
CID 59956652
2,2-dimethyl-N,5-diphenyl-1,3,4-oxadiazole-3-carboxamide
CID 59956654
N-[1-(2,2-dimethyl-5-phenyl-1,3,4-oxadiazol-3-yl)ethenyl]aniline;ethane
CID 91483922
1-[(E)-1-phenylethylideneamino]-3-[4-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)phenyl]thiourea
CID 172002976

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-(4-methylphenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine?
The IUPAC name of 5-methyl-N-(4-methylphenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine (CID 139237692) is 5-methyl-N-(4-methylphenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine.
What is the SMILES notation for 5-methyl-N-(4-methylphenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine?
The canonical SMILES for 5-methyl-N-(4-methylphenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine is CC1=C2CCCC2=NNC(Nc2ccc(C)cc2)(c2ccccc2)O1.
What is the InChIKey of 5-methyl-N-(4-methylphenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine?
The InChIKey is LVDRTJBNRAMBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-15-11-13-18(14-12-15)22-21(17-7-4-3-5-8-17)24-23-20-10-6-9-19(20)16(2)25-21/h3-5,7-8,11-14,22,24H,6,9-10H2,1-2H3.
What are the key properties of 5-methyl-N-(4-methylphenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine?
5-methyl-N-(4-methylphenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine has a molecular weight of 333.44 g/mol, XLogP of 4.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-(4-methylphenyl)-3-phenyl-2,6,7,8-tetrahydrocyclopenta[e][1,3,4]oxadiazepin-3-amine is sourced from PubChem (CID 139237692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).