4-methoxy-N-[(1S)-1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide

C22H21N3O5 — CID 142185757

IUPAC4-methoxy-N-[(1S)-1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide
SMILESCC[C@H](NC(=O)c1cc(N=O)c(OC)c([N+](=O)[O-])c1)c1c(C)ccc2ccccc12
InChIInChI=1S/C22H21N3O5/c1-4-17(20-13(2)9-10-14-7-5-6-8-16(14)20)23-22(26)15-11-18(24-27)21(30-3)19(12-15)25(28)29/h5-12,17H,4H2,1-3H3,(H,23,26)/t17-/m0/s1
InChIKeyZUPBMIJNLSJLJI-KRWDZBQOSA-N
MW407.43 g/mol
LogP5.34
Rot. Bonds7

About 4-methoxy-N-[(1S)-1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide

4-methoxy-N-[(1S)-1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide (PubChem CID 142185757) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is 4-methoxy-N-[(1S)-1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide.

Molecular Properties

Compound Name4-methoxy-N-[(1S)-1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide
PubChem CID142185757
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name4-methoxy-N-[(1S)-1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide
SMILESCC[C@H](NC(=O)c1cc(N=O)c(OC)c([N+](=O)[O-])c1)c1c(C)ccc2ccccc12
InChIInChI=1S/C22H21N3O5/c1-4-17(20-13(2)9-10-14-7-5-6-8-16(14)20)23-22(26)15-11-18(24-27)21(30-3)19(12-15)25(28)29/h5-12,17H,4H2,1-3H3,(H,23,26)/t17-/m0/s1
InChIKeyZUPBMIJNLSJLJI-KRWDZBQOSA-N
XLogP5.34
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.43
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-methyl-N-[1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide
CID 142185743
N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 132653990
N-[(1S)-1-(2,4-dimethylphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 99997817
N-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-methoxy-4-methyl-5-nitrobenzamide
CID 99829047
4-methoxy-3,5-dinitrobenzohydrazide
CID 4298975
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 135716656
4-chloro-N-[1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide
CID 132652762
4-chloro-N-[(1S)-1-(3,4-dimethylphenyl)propyl]-3-nitrobenzamide
CID 99995187
1-methoxy-2-nitronaphthalene
CID 10899709
4-chloro-N-[1-(2,4-dimethylphenyl)propyl]-3-nitrobenzamide
CID 132652761
N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
CID 43390382
3,4-dimethoxy-5-nitro-N-phenylbenzamide
CID 19743065

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[(1S)-1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide?
The IUPAC name of 4-methoxy-N-[(1S)-1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide (CID 142185757) is 4-methoxy-N-[(1S)-1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide.
What is the SMILES notation for 4-methoxy-N-[(1S)-1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide?
The canonical SMILES for 4-methoxy-N-[(1S)-1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide is CC[C@H](NC(=O)c1cc(N=O)c(OC)c([N+](=O)[O-])c1)c1c(C)ccc2ccccc12.
What is the InChIKey of 4-methoxy-N-[(1S)-1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide?
The InChIKey is ZUPBMIJNLSJLJI-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-4-17(20-13(2)9-10-14-7-5-6-8-16(14)20)23-22(26)15-11-18(24-27)21(30-3)19(12-15)25(28)29/h5-12,17H,4H2,1-3H3,(H,23,26)/t17-/m0/s1.
What are the key properties of 4-methoxy-N-[(1S)-1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide?
4-methoxy-N-[(1S)-1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide has a molecular weight of 407.43 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[(1S)-1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide is sourced from PubChem (CID 142185757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).