(2S)-2-(6-methoxynaphthalen-2-yl)-N-[2-(4-nitroanilino)ethyl]propanamide

C22H23N3O4 — CID 9309061

IUPAC(2S)-2-(6-methoxynaphthalen-2-yl)-N-[2-(4-nitroanilino)ethyl]propanamide
SMILESCOc1ccc2cc([C@H](C)C(=O)NCCNc3ccc([N+](=O)[O-])cc3)ccc2c1
InChIInChI=1S/C22H23N3O4/c1-15(16-3-4-18-14-21(29-2)10-5-17(18)13-16)22(26)24-12-11-23-19-6-8-20(9-7-19)25(27)28/h3-10,13-15,23H,11-12H2,1-2H3,(H,24,26)/t15-/m0/s1
InChIKeyQMONRXCLWHSFCX-HNNXBMFYSA-N
MW393.44 g/mol
LogP4.09
Rot. Bonds8

About (2S)-2-(6-methoxynaphthalen-2-yl)-N-[2-(4-nitroanilino)ethyl]propanamide

(2S)-2-(6-methoxynaphthalen-2-yl)-N-[2-(4-nitroanilino)ethyl]propanamide (PubChem CID 9309061) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is (2S)-2-(6-methoxynaphthalen-2-yl)-N-[2-(4-nitroanilino)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(6-methoxynaphthalen-2-yl)-N-[2-(4-nitroanilino)ethyl]propanamide
PubChem CID9309061
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name(2S)-2-(6-methoxynaphthalen-2-yl)-N-[2-(4-nitroanilino)ethyl]propanamide
SMILESCOc1ccc2cc([C@H](C)C(=O)NCCNc3ccc([N+](=O)[O-])cc3)ccc2c1
InChIInChI=1S/C22H23N3O4/c1-15(16-3-4-18-14-21(29-2)10-5-17(18)13-16)22(26)24-12-11-23-19-6-8-20(9-7-19)25(27)28/h3-10,13-15,23H,11-12H2,1-2H3,(H,24,26)/t15-/m0/s1
InChIKeyQMONRXCLWHSFCX-HNNXBMFYSA-N
XLogP4.09
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(6-methoxynaphthalen-2-yl)-N-[2-(2-nitroanilino)ethyl]propanamide
CID 9278840
N-[2-(4-methoxyphenyl)ethyl]-2-(4-nitrophenyl)propanamide
CID 2944222
(2R)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111459
(2S)-N-(4-methoxyphenyl)-2-(4-nitrophenyl)propanamide
CID 2111458
(2S)-N-[(4-methoxyphenyl)methyl]-2-(4-nitrophenyl)propanamide
CID 894490
N-[2-(ethylamino)ethyl]-2-(6-methoxynaphthalen-2-yl)propanamide
CID 119505947
(2S)-N-(2-methoxyethyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 9207324
N-(4-fluoro-3-nitrophenyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 72684236
(2S)-N-(2-hydroxypropyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 110901591
(2R)-2-amino-N-[2-(4-nitroanilino)ethyl]propanamide
CID 119272520
(2S)-2-(4-fluorophenoxy)-N-[2-(4-nitroanilino)ethyl]propanamide
CID 9309027
tert-butyl N-[6-[[(2S)-2-(6-methoxynaphthalen-2-yl)propanoyl]amino]hexyl]carbamate
CID 118612061

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-methoxynaphthalen-2-yl)-N-[2-(4-nitroanilino)ethyl]propanamide?
The IUPAC name of (2S)-2-(6-methoxynaphthalen-2-yl)-N-[2-(4-nitroanilino)ethyl]propanamide (CID 9309061) is (2S)-2-(6-methoxynaphthalen-2-yl)-N-[2-(4-nitroanilino)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(6-methoxynaphthalen-2-yl)-N-[2-(4-nitroanilino)ethyl]propanamide?
The canonical SMILES for (2S)-2-(6-methoxynaphthalen-2-yl)-N-[2-(4-nitroanilino)ethyl]propanamide is COc1ccc2cc([C@H](C)C(=O)NCCNc3ccc([N+](=O)[O-])cc3)ccc2c1.
What is the InChIKey of (2S)-2-(6-methoxynaphthalen-2-yl)-N-[2-(4-nitroanilino)ethyl]propanamide?
The InChIKey is QMONRXCLWHSFCX-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-15(16-3-4-18-14-21(29-2)10-5-17(18)13-16)22(26)24-12-11-23-19-6-8-20(9-7-19)25(27)28/h3-10,13-15,23H,11-12H2,1-2H3,(H,24,26)/t15-/m0/s1.
What are the key properties of (2S)-2-(6-methoxynaphthalen-2-yl)-N-[2-(4-nitroanilino)ethyl]propanamide?
(2S)-2-(6-methoxynaphthalen-2-yl)-N-[2-(4-nitroanilino)ethyl]propanamide has a molecular weight of 393.44 g/mol, XLogP of 4.09, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-methoxynaphthalen-2-yl)-N-[2-(4-nitroanilino)ethyl]propanamide is sourced from PubChem (CID 9309061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).