4-methyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide

C24H25N3O3 — CID 8701633

IUPAC4-methyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC[C@@H](c2cccc3ccccc23)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H25N3O3/c1-17-11-12-19(15-22(17)27(29)30)24(28)25-16-23(26-13-4-5-14-26)21-10-6-8-18-7-2-3-9-20(18)21/h2-3,6-12,15,23H,4-5,13-14,16H2,1H3,(H,25,28)/t23-/m0/s1
InChIKeyUNRFYHHFNBKREH-QHCPKHFHSA-N
MW403.48 g/mol
LogP4.62
Rot. Bonds6

About 4-methyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide

4-methyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide (PubChem CID 8701633) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 4-methyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-methyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
PubChem CID8701633
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name4-methyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
SMILESCc1ccc(C(=O)NC[C@@H](c2cccc3ccccc23)N2CCCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H25N3O3/c1-17-11-12-19(15-22(17)27(29)30)24(28)25-16-23(26-13-4-5-14-26)21-10-6-8-18-7-2-3-9-20(18)21/h2-3,6-12,15,23H,4-5,13-14,16H2,1H3,(H,25,28)/t23-/m0/s1
InChIKeyUNRFYHHFNBKREH-QHCPKHFHSA-N
XLogP4.62
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.62
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

N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
CID 41453920
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfanyl-3-nitrobenzamide
CID 112763554
3,4,5-trimethoxy-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]benzamide
CID 41453918
2-methyl-N-(2-morpholin-4-yl-2-naphthalen-1-ylethyl)-3-nitrobenzamide
CID 18589084
2-methyl-N-[(2R)-2-morpholin-4-yl-2-naphthalen-1-ylethyl]-3-nitrobenzamide
CID 30834870
4-chloro-3-nitro-N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 8798745
3-methoxy-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]-4-methylbenzamide
CID 60533969
N'-tert-butyl-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]oxamide
CID 41454839
N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide
CID 26795079
4-methyl-3-nitro-N-[(2S)-2-phenylpropyl]benzamide
CID 26778619
3-fluoro-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylbenzamide
CID 43044899
4-methoxy-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
CID 55347845

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide?
The IUPAC name of 4-methyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide (CID 8701633) is 4-methyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-methyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide?
The canonical SMILES for 4-methyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide is Cc1ccc(C(=O)NC[C@@H](c2cccc3ccccc23)N2CCCC2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide?
The InChIKey is UNRFYHHFNBKREH-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-17-11-12-19(15-22(17)27(29)30)24(28)25-16-23(26-13-4-5-14-26)21-10-6-8-18-7-2-3-9-20(18)21/h2-3,6-12,15,23H,4-5,13-14,16H2,1H3,(H,25,28)/t23-/m0/s1.
What are the key properties of 4-methyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide?
4-methyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide has a molecular weight of 403.48 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide is sourced from PubChem (CID 8701633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).