2-(methylideneamino)-4-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]-3-[(Z)-prop-1-enyl]benzonitrile

C21H29N5O — CID 170125141

IUPAC2-(methylideneamino)-4-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]-3-[(Z)-prop-1-enyl]benzonitrile
SMILESC=Nc1c(C#N)ccc(N2C[C@H](CN3CCNCC3)O[C@H](C)C2)c1/C=C\C
InChIInChI=1S/C21H29N5O/c1-4-5-19-20(7-6-17(12-22)21(19)23-3)26-13-16(2)27-18(15-26)14-25-10-8-24-9-11-25/h4-7,16,18,24H,3,8-11,13-15H2,1-2H3/b5-4-/t16-,18+/m1/s1
InChIKeyCRGQHHHJDCIBAR-TWZRTHNCSA-N
MW367.50 g/mol
LogP2.42
Rot. Bonds5

About 2-(methylideneamino)-4-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]-3-[(Z)-prop-1-enyl]benzonitrile

2-(methylideneamino)-4-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]-3-[(Z)-prop-1-enyl]benzonitrile (PubChem CID 170125141) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-(methylideneamino)-4-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]-3-[(Z)-prop-1-enyl]benzonitrile.

Molecular Properties

Compound Name2-(methylideneamino)-4-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]-3-[(Z)-prop-1-enyl]benzonitrile
PubChem CID170125141
Molecular FormulaC21H29N5O
Molecular Weight367.50 g/mol
Exact Mass367.24
IUPAC Name2-(methylideneamino)-4-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]-3-[(Z)-prop-1-enyl]benzonitrile
SMILESC=Nc1c(C#N)ccc(N2C[C@H](CN3CCNCC3)O[C@H](C)C2)c1/C=C\C
InChIInChI=1S/C21H29N5O/c1-4-5-19-20(7-6-17(12-22)21(19)23-3)26-13-16(2)27-18(15-26)14-25-10-8-24-9-11-25/h4-7,16,18,24H,3,8-11,13-15H2,1-2H3/b5-4-/t16-,18+/m1/s1
InChIKeyCRGQHHHJDCIBAR-TWZRTHNCSA-N
XLogP2.42
TPSA63.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.50
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-[(2S,6R)-2-[[4-[2-(azetidin-3-ylamino)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile
CID 166897601
4-[(2S,6R)-2-[[4-[2-(3-aminoazetidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile
CID 166897656
5-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118007081
4-(3,4-dimethylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile;propane;prop-1-ene
CID 142520311
8-[(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoxaline-5-carbonitrile
CID 146329690
7-[(2R,6S)-2-methyl-6-[(5-piperazin-1-yl-1,3-dihydroisoindol-2-yl)methyl]morpholin-4-yl]-1,3-benzothiazole-4-carbonitrile
CID 146442895
1-[4-cyano-3-(methylideneamino)-2-[(Z)-prop-1-enyl]phenyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
CID 146513179
5-[(2R,6R)-2-methyl-6-(morpholin-4-ylmethyl)morpholin-4-yl]quinoline-8-carbonitrile
CID 118006463
5-[(2R,6R)-2-methyl-6-[(4-methylpiperazin-1-yl)methyl]morpholin-4-yl]quinoline-8-carbonitrile
CID 118007152
5-[(2S,6R)-2-[(4-ethylpiperazin-1-yl)methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118006976
5-[(2R,6R)-2-[[4-(hydroxymethyl)piperidin-1-yl]methyl]-6-methylmorpholin-4-yl]quinoline-8-carbonitrile
CID 118007077
4-[(2S,6R)-2-(3,9-diazaspiro[5.5]undecan-3-ylmethyl)-6-methylmorpholin-4-yl]pyrazolo[1,5-a]pyridine-7-carbonitrile
CID 146444031

Frequently Asked Questions

What is the IUPAC name of 2-(methylideneamino)-4-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]-3-[(Z)-prop-1-enyl]benzonitrile?
The IUPAC name of 2-(methylideneamino)-4-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]-3-[(Z)-prop-1-enyl]benzonitrile (CID 170125141) is 2-(methylideneamino)-4-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]-3-[(Z)-prop-1-enyl]benzonitrile.
What is the SMILES notation for 2-(methylideneamino)-4-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]-3-[(Z)-prop-1-enyl]benzonitrile?
The canonical SMILES for 2-(methylideneamino)-4-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]-3-[(Z)-prop-1-enyl]benzonitrile is C=Nc1c(C#N)ccc(N2C[C@H](CN3CCNCC3)O[C@H](C)C2)c1/C=C\C.
What is the InChIKey of 2-(methylideneamino)-4-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]-3-[(Z)-prop-1-enyl]benzonitrile?
The InChIKey is CRGQHHHJDCIBAR-TWZRTHNCSA-N. The full InChI is InChI=1S/C21H29N5O/c1-4-5-19-20(7-6-17(12-22)21(19)23-3)26-13-16(2)27-18(15-26)14-25-10-8-24-9-11-25/h4-7,16,18,24H,3,8-11,13-15H2,1-2H3/b5-4-/t16-,18+/m1/s1.
What are the key properties of 2-(methylideneamino)-4-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]-3-[(Z)-prop-1-enyl]benzonitrile?
2-(methylideneamino)-4-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]-3-[(Z)-prop-1-enyl]benzonitrile has a molecular weight of 367.50 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylideneamino)-4-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]-3-[(Z)-prop-1-enyl]benzonitrile is sourced from PubChem (CID 170125141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).