(1-methylpyrrolidin-2-yl)methyl N-(3-chloro-4-cyano-2-methylphenyl)methanimidate

C15H18ClN3O — CID 143106539

IUPAC(1-methylpyrrolidin-2-yl)methyl N-(3-chloro-4-cyano-2-methylphenyl)methanimidate
SMILESCc1c(/N=C/OCC2CCCN2C)ccc(C#N)c1Cl
InChIInChI=1S/C15H18ClN3O/c1-11-14(6-5-12(8-17)15(11)16)18-10-20-9-13-4-3-7-19(13)2/h5-6,10,13H,3-4,7,9H2,1-2H3/b18-10+
InChIKeyXNGSHPKSNXPCIF-VCHYOVAHSA-N
MW291.78 g/mol
LogP3.29
Rot. Bonds4

About (1-methylpyrrolidin-2-yl)methyl N-(3-chloro-4-cyano-2-methylphenyl)methanimidate

(1-methylpyrrolidin-2-yl)methyl N-(3-chloro-4-cyano-2-methylphenyl)methanimidate (PubChem CID 143106539) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is (1-methylpyrrolidin-2-yl)methyl N-(3-chloro-4-cyano-2-methylphenyl)methanimidate.

Molecular Properties

Compound Name(1-methylpyrrolidin-2-yl)methyl N-(3-chloro-4-cyano-2-methylphenyl)methanimidate
PubChem CID143106539
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC Name(1-methylpyrrolidin-2-yl)methyl N-(3-chloro-4-cyano-2-methylphenyl)methanimidate
SMILESCc1c(/N=C/OCC2CCCN2C)ccc(C#N)c1Cl
InChIInChI=1S/C15H18ClN3O/c1-11-14(6-5-12(8-17)15(11)16)18-10-20-9-13-4-3-7-19(13)2/h5-6,10,13H,3-4,7,9H2,1-2H3/b18-10+
InChIKeyXNGSHPKSNXPCIF-VCHYOVAHSA-N
XLogP3.29
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[(7aR)-7-hydroxy-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-ylidene]amino]-2-chloro-3-methylbenzonitrile
CID 70946252
(1-methylpyrrolidin-2-yl)methyl formate
CID 54245188
2-chloro-6-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024724
2-formyl-5-[(1-methylpyrrolidin-2-yl)methoxy]-2,3-dihydro-1H-indene-4-carbonitrile
CID 156862053
2-chloro-4-cyclohexyloxy-3-methylbenzonitrile
CID 166111908
2-chloro-4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-methylbenzonitrile
CID 11990163
4-cyano-3-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzenesulfonamide
CID 106833161
5-amino-2-[2-(1-methylpyrrolidin-2-yl)ethoxy]pyridine-3-carbonitrile
CID 61100632
2-chloro-5-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyridine
CID 10263121
2-chloro-4-[3-(2-fluoroethoxy)-3a,4,5,6-tetrahydro-3H-pyrrolo[1,2-b]pyrazol-2-yl]-3-methylbenzonitrile
CID 144517088
2-chloro-4-(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)-3-methylbenzonitrile
CID 11630492
2-chloro-4-[(2S,3S)-3-hydroxy-2-methylpyrrolidin-1-yl]-3-methylbenzonitrile
CID 59370500

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrrolidin-2-yl)methyl N-(3-chloro-4-cyano-2-methylphenyl)methanimidate?
The IUPAC name of (1-methylpyrrolidin-2-yl)methyl N-(3-chloro-4-cyano-2-methylphenyl)methanimidate (CID 143106539) is (1-methylpyrrolidin-2-yl)methyl N-(3-chloro-4-cyano-2-methylphenyl)methanimidate.
What is the SMILES notation for (1-methylpyrrolidin-2-yl)methyl N-(3-chloro-4-cyano-2-methylphenyl)methanimidate?
The canonical SMILES for (1-methylpyrrolidin-2-yl)methyl N-(3-chloro-4-cyano-2-methylphenyl)methanimidate is Cc1c(/N=C/OCC2CCCN2C)ccc(C#N)c1Cl.
What is the InChIKey of (1-methylpyrrolidin-2-yl)methyl N-(3-chloro-4-cyano-2-methylphenyl)methanimidate?
The InChIKey is XNGSHPKSNXPCIF-VCHYOVAHSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-11-14(6-5-12(8-17)15(11)16)18-10-20-9-13-4-3-7-19(13)2/h5-6,10,13H,3-4,7,9H2,1-2H3/b18-10+.
What are the key properties of (1-methylpyrrolidin-2-yl)methyl N-(3-chloro-4-cyano-2-methylphenyl)methanimidate?
(1-methylpyrrolidin-2-yl)methyl N-(3-chloro-4-cyano-2-methylphenyl)methanimidate has a molecular weight of 291.78 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpyrrolidin-2-yl)methyl N-(3-chloro-4-cyano-2-methylphenyl)methanimidate is sourced from PubChem (CID 143106539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).