(3-cyanophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium

C18H20N3O+ — CID 8588703

IUPAC(3-cyanophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
SMILESCc1ccc(NC(=O)C[NH+](C)Cc2cccc(C#N)c2)cc1
InChIInChI=1S/C18H19N3O/c1-14-6-8-17(9-7-14)20-18(22)13-21(2)12-16-5-3-4-15(10-16)11-19/h3-10H,12-13H2,1-2H3,(H,20,22)/p+1
InChIKeyNDASUAXBDPZXFT-UHFFFAOYSA-O
MW294.38 g/mol
LogP1.52
Rot. Bonds5

About (3-cyanophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium

(3-cyanophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium (PubChem CID 8588703) has the molecular formula C18H20N3O+ and a molecular weight of 294.38 g/mol. Its IUPAC name is (3-cyanophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium.

Molecular Properties

Compound Name(3-cyanophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
PubChem CID8588703
Molecular FormulaC18H20N3O+
Molecular Weight294.38 g/mol
Exact Mass294.16
IUPAC Name(3-cyanophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
SMILESCc1ccc(NC(=O)C[NH+](C)Cc2cccc(C#N)c2)cc1
InChIInChI=1S/C18H19N3O/c1-14-6-8-17(9-7-14)20-18(22)13-21(2)12-16-5-3-4-15(10-16)11-19/h3-10H,12-13H2,1-2H3,(H,20,22)/p+1
InChIKeyNDASUAXBDPZXFT-UHFFFAOYSA-O
XLogP1.52
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3-methoxyphenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2714062
2-[(3-cyanophenyl)methylamino]-N-(4-methylphenyl)acetamide
CID 60917548
[2-(4-bromo-2-methylanilino)-2-oxoethyl]-[(3-cyanophenyl)methyl]-methylazanium
CID 9303360
[2-(3-cyanoanilino)-2-oxoethyl]-[(3,4-dichlorophenyl)methyl]-methylazanium
CID 9251576
[2-(3-cyanoanilino)-2-oxoethyl]-methyl-[(4-propan-2-ylphenyl)methyl]azanium
CID 9028568
(3,4-dichlorophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2714126
(3-cyanophenyl)methyl-ethyl-[2-(4-methoxyanilino)-2-oxoethyl]azanium
CID 9027418
[2-(4-chloroanilino)-2-oxoethyl]-[(4-cyanophenyl)methyl]-methylazanium
CID 9166886
methyl-[2-(3-methylanilino)-2-oxoethyl]-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 8007094
(2-anilino-2-oxoethyl)-benzyl-methylazanium
CID 8901163
[2-(3-bromoanilino)-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium
CID 9024743
[2-(2-cyanoanilino)-2-oxoethyl]-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium
CID 2462072

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
The IUPAC name of (3-cyanophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium (CID 8588703) is (3-cyanophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium.
What is the SMILES notation for (3-cyanophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
The canonical SMILES for (3-cyanophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium is Cc1ccc(NC(=O)C[NH+](C)Cc2cccc(C#N)c2)cc1.
What is the InChIKey of (3-cyanophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
The InChIKey is NDASUAXBDPZXFT-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H19N3O/c1-14-6-8-17(9-7-14)20-18(22)13-21(2)12-16-5-3-4-15(10-16)11-19/h3-10H,12-13H2,1-2H3,(H,20,22)/p+1.
What are the key properties of (3-cyanophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium?
(3-cyanophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium has a molecular weight of 294.38 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl-methyl-[2-(4-methylanilino)-2-oxoethyl]azanium is sourced from PubChem (CID 8588703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).