2-[(4-cyano-3-methoxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid

C15H21N3O3 — CID 107425994

IUPAC2-[(4-cyano-3-methoxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCOc1cc(CN(CCN(C)C)CC(=O)O)ccc1C#N
InChIInChI=1S/C15H21N3O3/c1-17(2)6-7-18(11-15(19)20)10-12-4-5-13(9-16)14(8-12)21-3/h4-5,8H,6-7,10-11H2,1-3H3,(H,19,20)
InChIKeyPMWQTGABTZPEDQ-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.02
Rot. Bonds8

About 2-[(4-cyano-3-methoxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid

2-[(4-cyano-3-methoxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid (PubChem CID 107425994) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[(4-cyano-3-methoxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-cyano-3-methoxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
PubChem CID107425994
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-[(4-cyano-3-methoxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
SMILESCOc1cc(CN(CCN(C)C)CC(=O)O)ccc1C#N
InChIInChI=1S/C15H21N3O3/c1-17(2)6-7-18(11-15(19)20)10-12-4-5-13(9-16)14(8-12)21-3/h4-5,8H,6-7,10-11H2,1-3H3,(H,19,20)
InChIKeyPMWQTGABTZPEDQ-UHFFFAOYSA-N
XLogP1.02
TPSA76.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]acetic acid
CID 106792478
2-[(4-cyano-3-methoxyphenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 106788123
methyl 3-[(4-cyano-3-methoxyphenyl)methyl-ethylamino]propanoate
CID 106793293
2-[(3-cyano-4-methoxyphenyl)methyl-prop-2-enylamino]acetic acid
CID 79275467
2-[(3-cyanophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425157
2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]-N-methylacetamide
CID 106788019
2-[(3-cyano-4-methoxyphenyl)methyl-propylamino]-N-methylacetamide
CID 65343735
4-[[2-cyanoethyl(2-methylpropyl)amino]methyl]-2-methoxybenzonitrile
CID 106787943
2-[(4-cyano-3-methoxyphenyl)methyl-methylamino]-N-propan-2-ylacetamide
CID 106788145
4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]-2-methoxybenzonitrile
CID 106787949
2-[(3-cyano-4-methoxyphenyl)methyl-cyclopropylamino]acetic acid
CID 65340637
2-[(3-chloro-4-fluorophenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid
CID 107425991

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-3-methoxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The IUPAC name of 2-[(4-cyano-3-methoxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid (CID 107425994) is 2-[(4-cyano-3-methoxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-cyano-3-methoxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The canonical SMILES for 2-[(4-cyano-3-methoxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid is COc1cc(CN(CCN(C)C)CC(=O)O)ccc1C#N.
What is the InChIKey of 2-[(4-cyano-3-methoxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
The InChIKey is PMWQTGABTZPEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-17(2)6-7-18(11-15(19)20)10-12-4-5-13(9-16)14(8-12)21-3/h4-5,8H,6-7,10-11H2,1-3H3,(H,19,20).
What are the key properties of 2-[(4-cyano-3-methoxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid?
2-[(4-cyano-3-methoxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 1.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-3-methoxyphenyl)methyl-[2-(dimethylamino)ethyl]amino]acetic acid is sourced from PubChem (CID 107425994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).