N'-(5-chloro-2-cyanophenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]oxamide

C20H18ClN3O3 — CID 90581320

IUPACN'-(5-chloro-2-cyanophenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]oxamide
SMILESN#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC1(O)CCc2ccccc2C1
InChIInChI=1S/C20H18ClN3O3/c21-16-6-5-15(11-22)17(9-16)24-19(26)18(25)23-12-20(27)8-7-13-3-1-2-4-14(13)10-20/h1-6,9,27H,7-8,10,12H2,(H,23,25)(H,24,26)
InChIKeyVNYKRIJELTUPFD-UHFFFAOYSA-N
MW383.84 g/mol
LogP2.19
Rot. Bonds3

About N'-(5-chloro-2-cyanophenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]oxamide

N'-(5-chloro-2-cyanophenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]oxamide (PubChem CID 90581320) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is N'-(5-chloro-2-cyanophenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]oxamide.

Molecular Properties

Compound NameN'-(5-chloro-2-cyanophenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]oxamide
PubChem CID90581320
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC NameN'-(5-chloro-2-cyanophenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]oxamide
SMILESN#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC1(O)CCc2ccccc2C1
InChIInChI=1S/C20H18ClN3O3/c21-16-6-5-15(11-22)17(9-16)24-19(26)18(25)23-12-20(27)8-7-13-3-1-2-4-14(13)10-20/h1-6,9,27H,7-8,10,12H2,(H,23,25)(H,24,26)
InChIKeyVNYKRIJELTUPFD-UHFFFAOYSA-N
XLogP2.19
TPSA102.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-(4-chlorophenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]oxamide
CID 90581292
N'-(5-chloro-2-fluorophenyl)-N-[(1-hydroxycyclopentyl)methyl]oxamide
CID 111435524
N'-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]oxamide
CID 90581329
N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]-N'-(2,4,6-trimethylphenyl)oxamide
CID 90581299
N'-(5-chloro-2-fluorophenyl)-N-[(1-hydroxycyclobutyl)methyl]oxamide
CID 111435584
N'-(5-chloro-2-cyanophenyl)-N-[[1-[5-(1-hydroxyethyl)thiophen-2-yl]cyclopentyl]methyl]oxamide
CID 121179274
N'-(2-cyanophenyl)-N-[[(3R)-3-hydroxyoxolan-3-yl]methyl]oxamide
CID 129355855
N-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]-N'-(2,2,2-trifluoroethyl)oxamide
CID 97042707
1-[[(5-chloro-2-cyanophenyl)carbamoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115451717
3,4-difluoro-N-[[(2R)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]benzamide
CID 97042590
N-(5-chloro-2-cyanophenyl)-2,3-dihydro-1H-indene-2-carboxamide
CID 106892899
1-(3,4-dichlorophenyl)-3-[[(2S)-2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl]methyl]urea
CID 97107626

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-cyanophenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]oxamide?
The IUPAC name of N'-(5-chloro-2-cyanophenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]oxamide (CID 90581320) is N'-(5-chloro-2-cyanophenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]oxamide.
What is the SMILES notation for N'-(5-chloro-2-cyanophenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]oxamide?
The canonical SMILES for N'-(5-chloro-2-cyanophenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]oxamide is N#Cc1ccc(Cl)cc1NC(=O)C(=O)NCC1(O)CCc2ccccc2C1.
What is the InChIKey of N'-(5-chloro-2-cyanophenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]oxamide?
The InChIKey is VNYKRIJELTUPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c21-16-6-5-15(11-22)17(9-16)24-19(26)18(25)23-12-20(27)8-7-13-3-1-2-4-14(13)10-20/h1-6,9,27H,7-8,10,12H2,(H,23,25)(H,24,26).
What are the key properties of N'-(5-chloro-2-cyanophenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]oxamide?
N'-(5-chloro-2-cyanophenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]oxamide has a molecular weight of 383.84 g/mol, XLogP of 2.19, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-chloro-2-cyanophenyl)-N-[(2-hydroxy-3,4-dihydro-1H-naphthalen-2-yl)methyl]oxamide is sourced from PubChem (CID 90581320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).