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

C22H21N3O4 — CID 142185743

IUPAC4-methyl-N-[1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide
SMILESCCC(NC(=O)c1cc(N=O)c(C)c([N+](=O)[O-])c1)c1c(C)ccc2ccccc12
InChIInChI=1S/C22H21N3O4/c1-4-18(21-13(2)9-10-15-7-5-6-8-17(15)21)23-22(26)16-11-19(24-27)14(3)20(12-16)25(28)29/h5-12,18H,4H2,1-3H3,(H,23,26)
InChIKeyKQYCYTIRTUNFAL-UHFFFAOYSA-N
MW391.43 g/mol
LogP5.64
Rot. Bonds6

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

4-methyl-N-[1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide (PubChem CID 142185743) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-methyl-N-[1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide.

Molecular Properties

Compound Name4-methyl-N-[1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide
PubChem CID142185743
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name4-methyl-N-[1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide
SMILESCCC(NC(=O)c1cc(N=O)c(C)c([N+](=O)[O-])c1)c1c(C)ccc2ccccc12
InChIInChI=1S/C22H21N3O4/c1-4-18(21-13(2)9-10-15-7-5-6-8-17(15)21)23-22(26)16-11-19(24-27)14(3)20(12-16)25(28)29/h5-12,18H,4H2,1-3H3,(H,23,26)
InChIKeyKQYCYTIRTUNFAL-UHFFFAOYSA-N
XLogP5.64
TPSA101.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.43
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methoxy-N-[(1S)-1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide
CID 142185757
N-[(1S)-1-(2,4-dimethylphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 99997817
N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 135716656
N-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)propyl]-3-methoxy-4-methyl-5-nitrobenzamide
CID 99829047
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
4-chloro-N-[1-(2,4-dimethylphenyl)propyl]-3-nitrobenzamide
CID 132652761
N-[1-(3,4-dimethoxyphenyl)propyl]-4-methyl-3-nitrobenzamide
CID 132653990
N-(1-hydroxybutan-2-yl)-4-methyl-3-nitrobenzamide
CID 43390382
N-[(2-hydroxynaphthalen-1-yl)-phenylmethyl]-3,5-dinitrobenzamide
CID 19165231
N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114310486
4-ethyl-N-[(1S)-2-hydroxy-1-phenylethyl]-3-nitrobenzamide
CID 110001808

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide?
The IUPAC name of 4-methyl-N-[1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide (CID 142185743) is 4-methyl-N-[1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide.
What is the SMILES notation for 4-methyl-N-[1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide?
The canonical SMILES for 4-methyl-N-[1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide is CCC(NC(=O)c1cc(N=O)c(C)c([N+](=O)[O-])c1)c1c(C)ccc2ccccc12.
What is the InChIKey of 4-methyl-N-[1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide?
The InChIKey is KQYCYTIRTUNFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-4-18(21-13(2)9-10-15-7-5-6-8-17(15)21)23-22(26)16-11-19(24-27)14(3)20(12-16)25(28)29/h5-12,18H,4H2,1-3H3,(H,23,26).
What are the key properties of 4-methyl-N-[1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide?
4-methyl-N-[1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide has a molecular weight of 391.43 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[1-(2-methylnaphthalen-1-yl)propyl]-3-nitro-5-nitrosobenzamide is sourced from PubChem (CID 142185743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).