N-[2-[2-[(2-chloroacetyl)amino]phenyl]ethyl]-1-hydroxy-4-methylnaphthalene-2-carboxamide

C22H21ClN2O3 — CID 20707521

IUPACN-[2-[2-[(2-chloroacetyl)amino]phenyl]ethyl]-1-hydroxy-4-methylnaphthalene-2-carboxamide
SMILESCc1cc(C(=O)NCCc2ccccc2NC(=O)CCl)c(O)c2ccccc12
InChIInChI=1S/C22H21ClN2O3/c1-14-12-18(21(27)17-8-4-3-7-16(14)17)22(28)24-11-10-15-6-2-5-9-19(15)25-20(26)13-23/h2-9,12,27H,10-11,13H2,1H3,(H,24,28)(H,25,26)
InChIKeyBLOHOOIYNHCRIA-UHFFFAOYSA-N
MW396.87 g/mol
LogP4.00
Rot. Bonds6

About N-[2-[2-[(2-chloroacetyl)amino]phenyl]ethyl]-1-hydroxy-4-methylnaphthalene-2-carboxamide

N-[2-[2-[(2-chloroacetyl)amino]phenyl]ethyl]-1-hydroxy-4-methylnaphthalene-2-carboxamide (PubChem CID 20707521) has the molecular formula C22H21ClN2O3 and a molecular weight of 396.87 g/mol. Its IUPAC name is N-[2-[2-[(2-chloroacetyl)amino]phenyl]ethyl]-1-hydroxy-4-methylnaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[(2-chloroacetyl)amino]phenyl]ethyl]-1-hydroxy-4-methylnaphthalene-2-carboxamide
PubChem CID20707521
Molecular FormulaC22H21ClN2O3
Molecular Weight396.87 g/mol
Exact Mass396.12
IUPAC NameN-[2-[2-[(2-chloroacetyl)amino]phenyl]ethyl]-1-hydroxy-4-methylnaphthalene-2-carboxamide
SMILESCc1cc(C(=O)NCCc2ccccc2NC(=O)CCl)c(O)c2ccccc12
InChIInChI=1S/C22H21ClN2O3/c1-14-12-18(21(27)17-8-4-3-7-16(14)17)22(28)24-11-10-15-6-2-5-9-19(15)25-20(26)13-23/h2-9,12,27H,10-11,13H2,1H3,(H,24,28)(H,25,26)
InChIKeyBLOHOOIYNHCRIA-UHFFFAOYSA-N
XLogP4.00
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-hydroxy-4-methyl-N-(2-methylphenyl)naphthalene-2-carboxamide
CID 20719420
N-(2-butylphenyl)-2-chloroacetamide
CID 150293597
2-[2-[(2-chloroacetyl)amino]phenyl]-N,N-dimethylacetamide
CID 166404031
2-chloro-N-[(2-methylphenyl)methyl]acetamide
CID 9291148
4-hydroxy-2-methyl-N-[2-(2-methylphenyl)ethyl]benzamide
CID 103865108
N-(2-aminoethyl)-4-chloro-1-hydroxynaphthalene-2-carboxamide
CID 134097117
N'-(5-chloro-2-methylphenyl)-N-[2-(2-fluorophenyl)ethyl]propanediamide
CID 108948290
2-chloro-N-[2-(2-ethylphenyl)ethyl]acetamide
CID 166408958
2-chloro-N-(2-naphthalen-1-ylethyl)benzamide
CID 46434104
N-[2-(2-ethylanilino)-2-oxoethyl]-2,5-dimethylfuran-3-carboxamide
CID 27762316
4-fluoro-2-methyl-N-[2-(2-methylphenyl)ethyl]benzamide
CID 115745181
2-[[2-[(2-phenylacetyl)amino]acetyl]amino]-N-(2-phenylethyl)benzamide
CID 33252278

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(2-chloroacetyl)amino]phenyl]ethyl]-1-hydroxy-4-methylnaphthalene-2-carboxamide?
The IUPAC name of N-[2-[2-[(2-chloroacetyl)amino]phenyl]ethyl]-1-hydroxy-4-methylnaphthalene-2-carboxamide (CID 20707521) is N-[2-[2-[(2-chloroacetyl)amino]phenyl]ethyl]-1-hydroxy-4-methylnaphthalene-2-carboxamide.
What is the SMILES notation for N-[2-[2-[(2-chloroacetyl)amino]phenyl]ethyl]-1-hydroxy-4-methylnaphthalene-2-carboxamide?
The canonical SMILES for N-[2-[2-[(2-chloroacetyl)amino]phenyl]ethyl]-1-hydroxy-4-methylnaphthalene-2-carboxamide is Cc1cc(C(=O)NCCc2ccccc2NC(=O)CCl)c(O)c2ccccc12.
What is the InChIKey of N-[2-[2-[(2-chloroacetyl)amino]phenyl]ethyl]-1-hydroxy-4-methylnaphthalene-2-carboxamide?
The InChIKey is BLOHOOIYNHCRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3/c1-14-12-18(21(27)17-8-4-3-7-16(14)17)22(28)24-11-10-15-6-2-5-9-19(15)25-20(26)13-23/h2-9,12,27H,10-11,13H2,1H3,(H,24,28)(H,25,26).
What are the key properties of N-[2-[2-[(2-chloroacetyl)amino]phenyl]ethyl]-1-hydroxy-4-methylnaphthalene-2-carboxamide?
N-[2-[2-[(2-chloroacetyl)amino]phenyl]ethyl]-1-hydroxy-4-methylnaphthalene-2-carboxamide has a molecular weight of 396.87 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(2-chloroacetyl)amino]phenyl]ethyl]-1-hydroxy-4-methylnaphthalene-2-carboxamide is sourced from PubChem (CID 20707521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).