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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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).