ethane;N-(3-methylphenyl)-N-propylbutanamide;4-(3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile

C31H42N4O — CID 142042002

IUPACethane;N-(3-methylphenyl)-N-propylbutanamide;4-(3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile
SMILESCC.CCCC(=O)N(CCC)c1cccc(C)c1.Cc1ncc2n1C(c1ccc(C#N)cc1)CCC2
InChIInChI=1S/C15H15N3.C14H21NO.C2H6/c1-11-17-10-14-3-2-4-15(18(11)14)13-7-5-12(9-16)6-8-13;1-4-7-14(16)15(10-5-2)13-9-6-8-12(3)11-13;1-2/h5-8,10,15H,2-4H2,1H3;6,8-9,11H,4-5,7,10H2,1-3H3;1-2H3
InChIKeyVDSKNBFYIZXMHV-UHFFFAOYSA-N
MW486.70 g/mol
LogP7.55
Rot. Bonds6

About ethane;N-(3-methylphenyl)-N-propylbutanamide;4-(3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile

ethane;N-(3-methylphenyl)-N-propylbutanamide;4-(3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile (PubChem CID 142042002) has the molecular formula C31H42N4O and a molecular weight of 486.70 g/mol. Its IUPAC name is ethane;N-(3-methylphenyl)-N-propylbutanamide;4-(3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile.

Molecular Properties

Compound Nameethane;N-(3-methylphenyl)-N-propylbutanamide;4-(3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile
PubChem CID142042002
Molecular FormulaC31H42N4O
Molecular Weight486.70 g/mol
Exact Mass486.34
IUPAC Nameethane;N-(3-methylphenyl)-N-propylbutanamide;4-(3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile
SMILESCC.CCCC(=O)N(CCC)c1cccc(C)c1.Cc1ncc2n1C(c1ccc(C#N)cc1)CCC2
InChIInChI=1S/C15H15N3.C14H21NO.C2H6/c1-11-17-10-14-3-2-4-15(18(11)14)13-7-5-12(9-16)6-8-13;1-4-7-14(16)15(10-5-2)13-9-6-8-12(3)11-13;1-2/h5-8,10,15H,2-4H2,1H3;6,8-9,11H,4-5,7,10H2,1-3H3;1-2H3
InChIKeyVDSKNBFYIZXMHV-UHFFFAOYSA-N
XLogP7.55
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.70
LogP ≤ 57.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;N-(3-methylphenyl)-N-propylbutanamide;4-(3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile?
The IUPAC name of ethane;N-(3-methylphenyl)-N-propylbutanamide;4-(3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile (CID 142042002) is ethane;N-(3-methylphenyl)-N-propylbutanamide;4-(3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile.
What is the SMILES notation for ethane;N-(3-methylphenyl)-N-propylbutanamide;4-(3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile?
The canonical SMILES for ethane;N-(3-methylphenyl)-N-propylbutanamide;4-(3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile is CC.CCCC(=O)N(CCC)c1cccc(C)c1.Cc1ncc2n1C(c1ccc(C#N)cc1)CCC2.
What is the InChIKey of ethane;N-(3-methylphenyl)-N-propylbutanamide;4-(3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile?
The InChIKey is VDSKNBFYIZXMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3.C14H21NO.C2H6/c1-11-17-10-14-3-2-4-15(18(11)14)13-7-5-12(9-16)6-8-13;1-4-7-14(16)15(10-5-2)13-9-6-8-12(3)11-13;1-2/h5-8,10,15H,2-4H2,1H3;6,8-9,11H,4-5,7,10H2,1-3H3;1-2H3.
What are the key properties of ethane;N-(3-methylphenyl)-N-propylbutanamide;4-(3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile?
ethane;N-(3-methylphenyl)-N-propylbutanamide;4-(3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile has a molecular weight of 486.70 g/mol, XLogP of 7.55, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-(3-methylphenyl)-N-propylbutanamide;4-(3-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-5-yl)benzonitrile is sourced from PubChem (CID 142042002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).