N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide

C23H23N3O3 — CID 41453920

IUPACN-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
SMILESO=C(NC[C@H](c1cccc2ccccc12)N1CCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H23N3O3/c27-23(18-9-5-10-19(15-18)26(28)29)24-16-22(25-13-3-4-14-25)21-12-6-8-17-7-1-2-11-20(17)21/h1-2,5-12,15,22H,3-4,13-14,16H2,(H,24,27)/t22-/m1/s1
InChIKeyFPMCKRVCWXDBIT-JOCHJYFZSA-N
MW389.46 g/mol
LogP4.31
Rot. Bonds6

About N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide

N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide (PubChem CID 41453920) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
PubChem CID41453920
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC NameN-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
SMILESO=C(NC[C@H](c1cccc2ccccc12)N1CCCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H23N3O3/c27-23(18-9-5-10-19(15-18)26(28)29)24-16-22(25-13-3-4-14-25)21-12-6-8-17-7-1-2-11-20(17)21/h1-2,5-12,15,22H,3-4,13-14,16H2,(H,24,27)/t22-/m1/s1
InChIKeyFPMCKRVCWXDBIT-JOCHJYFZSA-N
XLogP4.31
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.31
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

4-methyl-N-[(2R)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide
CID 8701633
N-[(2R)-2-(2-chlorophenyl)-2-pyrrolidin-1-ylethyl]-4-nitrobenzamide
CID 26795079
3-nitro-N-(2-pyrrolidin-1-yl-2-thiophen-3-ylethyl)benzamide
CID 16931514
3,4,5-trimethoxy-N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]benzamide
CID 41453918
N-[2-[[2-(furan-2-yl)-2-piperidin-1-ylethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 46522286
N-[(2S)-2-(furan-2-yl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 7217179
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 18589031
N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
CID 30834711
N-[(2S)-2-(furan-2-yl)-2-(4-phenylpiperazin-1-yl)ethyl]-3-nitrobenzamide
CID 7162631
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-thiophen-2-ylethyl]-3-nitrobenzamide
CID 7525967
N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-methylsulfanyl-3-nitrobenzamide
CID 112763554
N-(2-hydroxy-2-naphthalen-1-ylethyl)-4-nitrobenzamide
CID 90497285

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide?
The IUPAC name of N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide (CID 41453920) is N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide?
The canonical SMILES for N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide is O=C(NC[C@H](c1cccc2ccccc12)N1CCCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide?
The InChIKey is FPMCKRVCWXDBIT-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H23N3O3/c27-23(18-9-5-10-19(15-18)26(28)29)24-16-22(25-13-3-4-14-25)21-12-6-8-17-7-1-2-11-20(17)21/h1-2,5-12,15,22H,3-4,13-14,16H2,(H,24,27)/t22-/m1/s1.
What are the key properties of N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide?
N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide has a molecular weight of 389.46 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-naphthalen-1-yl-2-pyrrolidin-1-ylethyl]-3-nitrobenzamide is sourced from PubChem (CID 41453920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).