2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;[5-methoxycarbonyl-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]azanium

C33H43ClN3O2+ — CID 143480623

IUPAC2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;[5-methoxycarbonyl-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]azanium
SMILESCCc1ccccc1C.COC(=O)c1ccc(CN2CCC(C(C)C)C2)c([NH3+])c1.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H24N2O2.C9H12.C8H6ClN/c1-11(2)13-6-7-18(9-13)10-14-5-4-12(8-15(14)17)16(19)20-3;1-3-9-7-5-4-6-8(9)2;1-6-2-3-7(5-10)8(9)4-6/h4-5,8,11,13H,6-7,9-10,17H2,1-3H3;4-7H,3H2,1-2H3;2-4H,1H3/p+1
InChIKeyDQTFWKINPZMODJ-UHFFFAOYSA-O
MW549.18 g/mol
LogP6.90
Rot. Bonds5

About 2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;[5-methoxycarbonyl-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]azanium

2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;[5-methoxycarbonyl-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]azanium (PubChem CID 143480623) has the molecular formula C33H43ClN3O2+ and a molecular weight of 549.18 g/mol. Its IUPAC name is 2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;[5-methoxycarbonyl-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]azanium.

Molecular Properties

Compound Name2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;[5-methoxycarbonyl-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]azanium
PubChem CID143480623
Molecular FormulaC33H43ClN3O2+
Molecular Weight549.18 g/mol
Exact Mass548.30
IUPAC Name2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;[5-methoxycarbonyl-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]azanium
SMILESCCc1ccccc1C.COC(=O)c1ccc(CN2CCC(C(C)C)C2)c([NH3+])c1.Cc1ccc(C#N)c(Cl)c1
InChIInChI=1S/C16H24N2O2.C9H12.C8H6ClN/c1-11(2)13-6-7-18(9-13)10-14-5-4-12(8-15(14)17)16(19)20-3;1-3-9-7-5-4-6-8(9)2;1-6-2-3-7(5-10)8(9)4-6/h4-5,8,11,13H,6-7,9-10,17H2,1-3H3;4-7H,3H2,1-2H3;2-4H,1H3/p+1
InChIKeyDQTFWKINPZMODJ-UHFFFAOYSA-O
XLogP6.90
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.18
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;1-(oxolan-3-ylmethyl)-3-propan-2-ylpyrrolidine
CID 143480666
2-chloro-4-methylbenzonitrile;cyclohexanecarbaldehyde;1-ethyl-2-methylbenzene;1-methyl-3-propan-2-ylpyrrolidine
CID 143704319
methyl 3-bromo-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzoate
CID 102768100
4-butan-2-yl-1-pentan-3-ylpyrrolidin-2-one;2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene
CID 143629419
1-[1-[(2-chloro-4-methylphenyl)methyl]pyrrolidin-3-yl]ethanol
CID 106869306
2-fluoro-3-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzonitrile
CID 103912370
2-chloro-4-methylbenzonitrile;1-ethyl-2-fluorobenzene;4-methyl-1-(3-methylpyrrolidin-1-yl)pentan-1-one
CID 143704625
2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 91550318
2-chloro-4-methylbenzonitrile;1,3-dimethylpyrrolidine;1-ethyl-2-fluorobenzene
CID 143480728
methyl 4-[[4-(2,6-dimethylphenoxy)piperidin-1-yl]methyl]-3-propan-2-yloxybenzoate
CID 23157284
methyl 2-amino-6-[(4-propan-2-ylpiperidin-1-yl)methyl]benzoate
CID 103505252
methyl 3-[(3-aminopiperidin-1-yl)methyl]-4-chlorobenzoate
CID 120834745

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;[5-methoxycarbonyl-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]azanium?
The IUPAC name of 2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;[5-methoxycarbonyl-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]azanium (CID 143480623) is 2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;[5-methoxycarbonyl-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]azanium.
What is the SMILES notation for 2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;[5-methoxycarbonyl-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]azanium?
The canonical SMILES for 2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;[5-methoxycarbonyl-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]azanium is CCc1ccccc1C.COC(=O)c1ccc(CN2CCC(C(C)C)C2)c([NH3+])c1.Cc1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;[5-methoxycarbonyl-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]azanium?
The InChIKey is DQTFWKINPZMODJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H24N2O2.C9H12.C8H6ClN/c1-11(2)13-6-7-18(9-13)10-14-5-4-12(8-15(14)17)16(19)20-3;1-3-9-7-5-4-6-8(9)2;1-6-2-3-7(5-10)8(9)4-6/h4-5,8,11,13H,6-7,9-10,17H2,1-3H3;4-7H,3H2,1-2H3;2-4H,1H3/p+1.
What are the key properties of 2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;[5-methoxycarbonyl-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]azanium?
2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;[5-methoxycarbonyl-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]azanium has a molecular weight of 549.18 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylbenzonitrile;1-ethyl-2-methylbenzene;[5-methoxycarbonyl-2-[(3-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]azanium is sourced from PubChem (CID 143480623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).