N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)-N-methylacetamide

C28H31FN4O2 — CID 11662894

IUPACN-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)-N-methylacetamide
SMILESCCN1CCN(C(C(=O)N(C)Cc2c(OC)c(C#N)cc3ccccc23)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H31FN4O2/c1-4-32-13-15-33(16-14-32)26(20-9-11-23(29)12-10-20)28(34)31(2)19-25-24-8-6-5-7-21(24)17-22(18-30)27(25)35-3/h5-12,17,26H,4,13-16,19H2,1-3H3
InChIKeyOXKKZAJJPWGUDA-UHFFFAOYSA-N
MW474.58 g/mol
LogP4.20
Rot. Bonds7

About N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)-N-methylacetamide

N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)-N-methylacetamide (PubChem CID 11662894) has the molecular formula C28H31FN4O2 and a molecular weight of 474.58 g/mol. Its IUPAC name is N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)-N-methylacetamide.

Molecular Properties

Compound NameN-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)-N-methylacetamide
PubChem CID11662894
Molecular FormulaC28H31FN4O2
Molecular Weight474.58 g/mol
Exact Mass474.24
IUPAC NameN-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)-N-methylacetamide
SMILESCCN1CCN(C(C(=O)N(C)Cc2c(OC)c(C#N)cc3ccccc23)c2ccc(F)cc2)CC1
InChIInChI=1S/C28H31FN4O2/c1-4-32-13-15-33(16-14-32)26(20-9-11-23(29)12-10-20)28(34)31(2)19-25-24-8-6-5-7-21(24)17-22(18-30)27(25)35-3/h5-12,17,26H,4,13-16,19H2,1-3H3
InChIKeyOXKKZAJJPWGUDA-UHFFFAOYSA-N
XLogP4.20
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-fluorophenyl)-N-methyl-2-[3-(methylamino)azetidin-1-yl]acetamide
CID 11604747
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methyl-2-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]acetamide
CID 11620314
2-(3-acetamidoazetidin-1-yl)-N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-N-methylacetamide
CID 11705560
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)-2-[3-[(2-methoxyacetyl)-methylamino]pyrrolidin-1-yl]-N-methylacetamide
CID 69446081
2-[[2-[(3-cyano-2-methoxynaphthalen-1-yl)methyl-methylamino]-1-(3-methoxyphenyl)-2-oxoethyl]amino]acetic acid
CID 69447663
4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]-3-methoxynaphthalene-2-carbonitrile
CID 58612366
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-3-(2-hydroxyethylamino)propanamide
CID 91046038
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)propanamide
CID 91280194
3-cyano-N-[[1-ethyl-4-(4-fluorophenyl)piperidin-4-yl]methyl]-N-methylnaphthalene-1-carboxamide
CID 10477743
3-methoxy-4-[[2-(2-methoxyphenyl)-2-piperazin-1-ylethoxy]methyl]naphthalene-2-carbonitrile
CID 59710058

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)-N-methylacetamide?
The IUPAC name of N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)-N-methylacetamide (CID 11662894) is N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)-N-methylacetamide.
What is the SMILES notation for N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)-N-methylacetamide?
The canonical SMILES for N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)-N-methylacetamide is CCN1CCN(C(C(=O)N(C)Cc2c(OC)c(C#N)cc3ccccc23)c2ccc(F)cc2)CC1.
What is the InChIKey of N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)-N-methylacetamide?
The InChIKey is OXKKZAJJPWGUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O2/c1-4-32-13-15-33(16-14-32)26(20-9-11-23(29)12-10-20)28(34)31(2)19-25-24-8-6-5-7-21(24)17-22(18-30)27(25)35-3/h5-12,17,26H,4,13-16,19H2,1-3H3.
What are the key properties of N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)-N-methylacetamide?
N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)-N-methylacetamide has a molecular weight of 474.58 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyano-2-methoxynaphthalen-1-yl)methyl]-2-(4-ethylpiperazin-1-yl)-2-(4-fluorophenyl)-N-methylacetamide is sourced from PubChem (CID 11662894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).