(2S)-1-methyl-4-(naphthalene-2-carbonyl)piperazine-2-carbonitrile

C17H17N3O — CID 125138055

IUPAC(2S)-1-methyl-4-(naphthalene-2-carbonyl)piperazine-2-carbonitrile
SMILESCN1CCN(C(=O)c2ccc3ccccc3c2)C[C@H]1C#N
InChIInChI=1S/C17H17N3O/c1-19-8-9-20(12-16(19)11-18)17(21)15-7-6-13-4-2-3-5-14(13)10-15/h2-7,10,16H,8-9,12H2,1H3/t16-/m1/s1
InChIKeyOHDGJPFNENRPSE-MRXNPFEDSA-N
MW279.34 g/mol
LogP2.12
Rot. Bonds1

About (2S)-1-methyl-4-(naphthalene-2-carbonyl)piperazine-2-carbonitrile

(2S)-1-methyl-4-(naphthalene-2-carbonyl)piperazine-2-carbonitrile (PubChem CID 125138055) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-1-methyl-4-(naphthalene-2-carbonyl)piperazine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-methyl-4-(naphthalene-2-carbonyl)piperazine-2-carbonitrile
PubChem CID125138055
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name(2S)-1-methyl-4-(naphthalene-2-carbonyl)piperazine-2-carbonitrile
SMILESCN1CCN(C(=O)c2ccc3ccccc3c2)C[C@H]1C#N
InChIInChI=1S/C17H17N3O/c1-19-8-9-20(12-16(19)11-18)17(21)15-7-6-13-4-2-3-5-14(13)10-15/h2-7,10,16H,8-9,12H2,1H3/t16-/m1/s1
InChIKeyOHDGJPFNENRPSE-MRXNPFEDSA-N
XLogP2.12
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(naphthalene-2-carbonyl)aziridine-2-carbonitrile
CID 23461432
cyclopropyl-[4-(naphthalene-2-carbonyl)piperazin-1-yl]methanone
CID 9389888
2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]acetonitrile
CID 60728604
(3-chloro-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone
CID 102961716
(3-bromo-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone
CID 102962324
(2R)-1-methyl-4-[2-(trifluoromethoxy)benzoyl]piperazine-2-carbonitrile
CID 125138052
(4-cyclopropylpiperazin-1-yl)-naphthalen-2-ylmethanone
CID 35280934
[(4E)-4-hydroxyimino-3-methylpiperidin-1-yl]-naphthalen-2-ylmethanone
CID 114500719
[4-(2-hydroxyethyl)piperazin-1-yl]-naphthalen-2-ylmethanone
CID 43390847
[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-naphthalen-2-ylmethanone
CID 97427288
[2-(1-aminoethyl)morpholin-4-yl]-naphthalen-2-ylmethanone
CID 81485463
(7R,9aR)-7-(hydroxymethyl)-2-(naphthalene-2-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56857921

Frequently Asked Questions

What is the IUPAC name of (2S)-1-methyl-4-(naphthalene-2-carbonyl)piperazine-2-carbonitrile?
The IUPAC name of (2S)-1-methyl-4-(naphthalene-2-carbonyl)piperazine-2-carbonitrile (CID 125138055) is (2S)-1-methyl-4-(naphthalene-2-carbonyl)piperazine-2-carbonitrile.
What is the SMILES notation for (2S)-1-methyl-4-(naphthalene-2-carbonyl)piperazine-2-carbonitrile?
The canonical SMILES for (2S)-1-methyl-4-(naphthalene-2-carbonyl)piperazine-2-carbonitrile is CN1CCN(C(=O)c2ccc3ccccc3c2)C[C@H]1C#N.
What is the InChIKey of (2S)-1-methyl-4-(naphthalene-2-carbonyl)piperazine-2-carbonitrile?
The InChIKey is OHDGJPFNENRPSE-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17N3O/c1-19-8-9-20(12-16(19)11-18)17(21)15-7-6-13-4-2-3-5-14(13)10-15/h2-7,10,16H,8-9,12H2,1H3/t16-/m1/s1.
What are the key properties of (2S)-1-methyl-4-(naphthalene-2-carbonyl)piperazine-2-carbonitrile?
(2S)-1-methyl-4-(naphthalene-2-carbonyl)piperazine-2-carbonitrile has a molecular weight of 279.34 g/mol, XLogP of 2.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methyl-4-(naphthalene-2-carbonyl)piperazine-2-carbonitrile is sourced from PubChem (CID 125138055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).