2-[[2-[(3-cyano-2-methoxynaphthalen-1-yl)methyl-methylamino]-1-(3-methoxyphenyl)-2-oxoethyl]amino]acetic acid

C25H25N3O5 — CID 69447663

IUPAC2-[[2-[(3-cyano-2-methoxynaphthalen-1-yl)methyl-methylamino]-1-(3-methoxyphenyl)-2-oxoethyl]amino]acetic acid
SMILESCOc1cccc(C(NCC(=O)O)C(=O)N(C)Cc2c(OC)c(C#N)cc3ccccc23)c1
InChIInChI=1S/C25H25N3O5/c1-28(15-21-20-10-5-4-7-16(20)11-18(13-26)24(21)33-3)25(31)23(27-14-22(29)30)17-8-6-9-19(12-17)32-2/h4-12,23,27H,14-15H2,1-3H3,(H,29,30)
InChIKeyCNXJXZJCWJKKMG-UHFFFAOYSA-N
MW447.49 g/mol
LogP3.10
Rot. Bonds9

About 2-[[2-[(3-cyano-2-methoxynaphthalen-1-yl)methyl-methylamino]-1-(3-methoxyphenyl)-2-oxoethyl]amino]acetic acid

2-[[2-[(3-cyano-2-methoxynaphthalen-1-yl)methyl-methylamino]-1-(3-methoxyphenyl)-2-oxoethyl]amino]acetic acid (PubChem CID 69447663) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is 2-[[2-[(3-cyano-2-methoxynaphthalen-1-yl)methyl-methylamino]-1-(3-methoxyphenyl)-2-oxoethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(3-cyano-2-methoxynaphthalen-1-yl)methyl-methylamino]-1-(3-methoxyphenyl)-2-oxoethyl]amino]acetic acid
PubChem CID69447663
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name2-[[2-[(3-cyano-2-methoxynaphthalen-1-yl)methyl-methylamino]-1-(3-methoxyphenyl)-2-oxoethyl]amino]acetic acid
SMILESCOc1cccc(C(NCC(=O)O)C(=O)N(C)Cc2c(OC)c(C#N)cc3ccccc23)c1
InChIInChI=1S/C25H25N3O5/c1-28(15-21-20-10-5-4-7-16(20)11-18(13-26)24(21)33-3)25(31)23(27-14-22(29)30)17-8-6-9-19(12-17)32-2/h4-12,23,27H,14-15H2,1-3H3,(H,29,30)
InChIKeyCNXJXZJCWJKKMG-UHFFFAOYSA-N
XLogP3.10
TPSA111.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[(3-cyano-2-methoxynaphthalen-1-yl)methyl-methylamino]-1-(3-methoxyphenyl)-2-oxoethyl]amino]acetic acid with MolForge

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Related Compounds

N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(3-fluorophenyl)-N-methyl-2-(4-methylpiperazin-1-yl)acetamide
CID 11532708
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-pyrrolidin-1-ylacetamide;N-methylmethanamine
CID 143123835
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)-N-methylacetamide
CID 11662894
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[3-(methylamino)azetidin-1-yl]acetamide
CID 11604747
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-2-[3-[(2-methoxyacetyl)-methylamino]pyrrolidin-1-yl]-N-methylacetamide
CID 69446081
2-anilino-2-(3-methoxyphenyl)acetamide
CID 54889449
methyl 3-cyano-2-methoxynaphthalene-1-carboxylate
CID 11746770
4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]-3-methoxynaphthalene-2-carbonitrile
CID 58612366
2-[2-(dimethylamino)ethylamino]-2-(3-methoxyphenyl)acetic acid
CID 54894700
2,2-bis(3-methoxyphenyl)acetic acid
CID 67016131
2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]-N-phenylacetamide
CID 81354995
methyl 2-[[cyano-(3-methoxyphenyl)methyl]amino]acetate
CID 112500761

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(3-cyano-2-methoxynaphthalen-1-yl)methyl-methylamino]-1-(3-methoxyphenyl)-2-oxoethyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(3-cyano-2-methoxynaphthalen-1-yl)methyl-methylamino]-1-(3-methoxyphenyl)-2-oxoethyl]amino]acetic acid (CID 69447663) is 2-[[2-[(3-cyano-2-methoxynaphthalen-1-yl)methyl-methylamino]-1-(3-methoxyphenyl)-2-oxoethyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(3-cyano-2-methoxynaphthalen-1-yl)methyl-methylamino]-1-(3-methoxyphenyl)-2-oxoethyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(3-cyano-2-methoxynaphthalen-1-yl)methyl-methylamino]-1-(3-methoxyphenyl)-2-oxoethyl]amino]acetic acid is COc1cccc(C(NCC(=O)O)C(=O)N(C)Cc2c(OC)c(C#N)cc3ccccc23)c1.
What is the InChIKey of 2-[[2-[(3-cyano-2-methoxynaphthalen-1-yl)methyl-methylamino]-1-(3-methoxyphenyl)-2-oxoethyl]amino]acetic acid?
The InChIKey is CNXJXZJCWJKKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-28(15-21-20-10-5-4-7-16(20)11-18(13-26)24(21)33-3)25(31)23(27-14-22(29)30)17-8-6-9-19(12-17)32-2/h4-12,23,27H,14-15H2,1-3H3,(H,29,30).
What are the key properties of 2-[[2-[(3-cyano-2-methoxynaphthalen-1-yl)methyl-methylamino]-1-(3-methoxyphenyl)-2-oxoethyl]amino]acetic acid?
2-[[2-[(3-cyano-2-methoxynaphthalen-1-yl)methyl-methylamino]-1-(3-methoxyphenyl)-2-oxoethyl]amino]acetic acid has a molecular weight of 447.49 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(3-cyano-2-methoxynaphthalen-1-yl)methyl-methylamino]-1-(3-methoxyphenyl)-2-oxoethyl]amino]acetic acid is sourced from PubChem (CID 69447663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).