4-[3-[(3-cyclopropyl-3-methoxybutan-2-yl)amino]-2-oxopiperidin-1-yl]benzonitrile

C20H27N3O2 — CID 167958959

IUPAC4-[3-[(3-cyclopropyl-3-methoxybutan-2-yl)amino]-2-oxopiperidin-1-yl]benzonitrile
SMILESCOC(C)(C1CC1)C(C)NC1CCCN(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C20H27N3O2/c1-14(20(2,25-3)16-8-9-16)22-18-5-4-12-23(19(18)24)17-10-6-15(13-21)7-11-17/h6-7,10-11,14,16,18,22H,4-5,8-9,12H2,1-3H3
InChIKeyQCRJUCHVOFHHQI-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.85
Rot. Bonds6

About 4-[3-[(3-cyclopropyl-3-methoxybutan-2-yl)amino]-2-oxopiperidin-1-yl]benzonitrile

4-[3-[(3-cyclopropyl-3-methoxybutan-2-yl)amino]-2-oxopiperidin-1-yl]benzonitrile (PubChem CID 167958959) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is 4-[3-[(3-cyclopropyl-3-methoxybutan-2-yl)amino]-2-oxopiperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(3-cyclopropyl-3-methoxybutan-2-yl)amino]-2-oxopiperidin-1-yl]benzonitrile
PubChem CID167958959
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name4-[3-[(3-cyclopropyl-3-methoxybutan-2-yl)amino]-2-oxopiperidin-1-yl]benzonitrile
SMILESCOC(C)(C1CC1)C(C)NC1CCCN(c2ccc(C#N)cc2)C1=O
InChIInChI=1S/C20H27N3O2/c1-14(20(2,25-3)16-8-9-16)22-18-5-4-12-23(19(18)24)17-10-6-15(13-21)7-11-17/h6-7,10-11,14,16,18,22H,4-5,8-9,12H2,1-3H3
InChIKeyQCRJUCHVOFHHQI-UHFFFAOYSA-N
XLogP2.85
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3-cyclopropyl-3-methoxybutan-2-yl)amino]-2-oxopiperidin-1-yl]benzonitrile?
The IUPAC name of 4-[3-[(3-cyclopropyl-3-methoxybutan-2-yl)amino]-2-oxopiperidin-1-yl]benzonitrile (CID 167958959) is 4-[3-[(3-cyclopropyl-3-methoxybutan-2-yl)amino]-2-oxopiperidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[(3-cyclopropyl-3-methoxybutan-2-yl)amino]-2-oxopiperidin-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[(3-cyclopropyl-3-methoxybutan-2-yl)amino]-2-oxopiperidin-1-yl]benzonitrile is COC(C)(C1CC1)C(C)NC1CCCN(c2ccc(C#N)cc2)C1=O.
What is the InChIKey of 4-[3-[(3-cyclopropyl-3-methoxybutan-2-yl)amino]-2-oxopiperidin-1-yl]benzonitrile?
The InChIKey is QCRJUCHVOFHHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-14(20(2,25-3)16-8-9-16)22-18-5-4-12-23(19(18)24)17-10-6-15(13-21)7-11-17/h6-7,10-11,14,16,18,22H,4-5,8-9,12H2,1-3H3.
What are the key properties of 4-[3-[(3-cyclopropyl-3-methoxybutan-2-yl)amino]-2-oxopiperidin-1-yl]benzonitrile?
4-[3-[(3-cyclopropyl-3-methoxybutan-2-yl)amino]-2-oxopiperidin-1-yl]benzonitrile has a molecular weight of 341.46 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3-cyclopropyl-3-methoxybutan-2-yl)amino]-2-oxopiperidin-1-yl]benzonitrile is sourced from PubChem (CID 167958959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).