(2S)-N-(2-methyl-3-nitrophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

C21H24N2O4 — CID 100746467

IUPAC(2S)-N-(2-methyl-3-nitrophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
SMILESCC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C21H24N2O4/c1-3-20(27-17-12-11-15-7-4-5-8-16(15)13-17)21(24)22-18-9-6-10-19(14(18)2)23(25)26/h6,9-13,20H,3-5,7-8H2,1-2H3,(H,22,24)/t20-/m0/s1
InChIKeyLNFJDEJWQFTTCW-FQEVSTJZSA-N
MW368.43 g/mol
LogP4.58
Rot. Bonds6

About (2S)-N-(2-methyl-3-nitrophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide

(2S)-N-(2-methyl-3-nitrophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide (PubChem CID 100746467) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (2S)-N-(2-methyl-3-nitrophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide.

Molecular Properties

Compound Name(2S)-N-(2-methyl-3-nitrophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
PubChem CID100746467
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(2S)-N-(2-methyl-3-nitrophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
SMILESCC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C21H24N2O4/c1-3-20(27-17-12-11-15-7-4-5-8-16(15)13-17)21(24)22-18-9-6-10-19(14(18)2)23(25)26/h6,9-13,20H,3-5,7-8H2,1-2H3,(H,22,24)/t20-/m0/s1
InChIKeyLNFJDEJWQFTTCW-FQEVSTJZSA-N
XLogP4.58
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-3-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoylamino]benzoate
CID 133186921
(2S)-2-(3-chlorophenoxy)-N-(2-methyl-3-nitrophenyl)butanamide
CID 28575679
(2S)-2-[4-[methyl(methylsulfonyl)amino]phenoxy]-N-(2-methyl-3-nitrophenyl)butanamide
CID 100612839
(2R)-N-(2-chlorophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 100755174
(2R)-N-(2-phenylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 100745817
(2S)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-N-[2-(trifluoromethyl)phenyl]butanamide
CID 100561674
N-(2-phenoxyphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 133200251
N-(2-methyl-3-nitrophenyl)-2,3-dihydro-1H-indene-5-carboxamide
CID 9011538
N-(3-propan-2-yloxyphenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 133199833
N-prop-2-enyl-2-[2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoylamino]benzamide
CID 133201842
methyl 4,5-dimethoxy-2-[[(2R)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanoyl]amino]benzoate
CID 100518071
N-[3-(methoxymethyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide
CID 133185599

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-methyl-3-nitrophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide?
The IUPAC name of (2S)-N-(2-methyl-3-nitrophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide (CID 100746467) is (2S)-N-(2-methyl-3-nitrophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide.
What is the SMILES notation for (2S)-N-(2-methyl-3-nitrophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide?
The canonical SMILES for (2S)-N-(2-methyl-3-nitrophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide is CC[C@H](Oc1ccc2c(c1)CCCC2)C(=O)Nc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of (2S)-N-(2-methyl-3-nitrophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide?
The InChIKey is LNFJDEJWQFTTCW-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-3-20(27-17-12-11-15-7-4-5-8-16(15)13-17)21(24)22-18-9-6-10-19(14(18)2)23(25)26/h6,9-13,20H,3-5,7-8H2,1-2H3,(H,22,24)/t20-/m0/s1.
What are the key properties of (2S)-N-(2-methyl-3-nitrophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide?
(2S)-N-(2-methyl-3-nitrophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide has a molecular weight of 368.43 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-methyl-3-nitrophenyl)-2-(5,6,7,8-tetrahydronaphthalen-2-yloxy)butanamide is sourced from PubChem (CID 100746467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).