3-nitro-N-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide

C21H23N3O4 — CID 9395601

IUPAC3-nitro-N-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide
SMILESC[C@H](NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H23N3O4/c1-14(16-10-9-15-5-2-3-6-17(15)11-16)23-20(25)13-22-21(26)18-7-4-8-19(12-18)24(27)28/h4,7-12,14H,2-3,5-6,13H2,1H3,(H,22,26)(H,23,25)/t14-/m0/s1
InChIKeyOBKSCOLNONFBSC-AWEZNQCLSA-N
MW381.43 g/mol
LogP3.08
Rot. Bonds6

About 3-nitro-N-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide

3-nitro-N-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide (PubChem CID 9395601) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is 3-nitro-N-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide
PubChem CID9395601
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name3-nitro-N-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide
SMILESC[C@H](NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H23N3O4/c1-14(16-10-9-15-5-2-3-6-17(15)11-16)23-20(25)13-22-21(26)18-7-4-8-19(12-18)24(27)28/h4,7-12,14H,2-3,5-6,13H2,1H3,(H,22,26)(H,23,25)/t14-/m0/s1
InChIKeyOBKSCOLNONFBSC-AWEZNQCLSA-N
XLogP3.08
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 53.08
H-Bond Donors ≤ 52
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-[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide
CID 9395259
N-[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl]-3-nitrobenzamide
CID 9164655
N-[2-[1-[3-(difluoromethoxy)phenyl]ethylamino]-2-oxoethyl]-3-nitrobenzamide
CID 46476803
2-(N-methylsulfonyl-3-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133188208
N-[2-(5-methylhexan-2-ylamino)-2-oxoethyl]-3-nitrobenzamide
CID 43019458
N-[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl]-4-propan-2-yloxybenzamide
CID 24549297
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8938508
[2-oxo-2-[[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl] 2-[(3-methoxybenzoyl)amino]acetate
CID 8943675
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-[(3-nitrobenzoyl)amino]acetate
CID 7843447
2-(2-nitrophenyl)-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 26419609
2-(2-formyl-4-nitrophenoxy)-N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 8951884
N'-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-3-nitrobenzohydrazide
CID 8573535

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide?
The IUPAC name of 3-nitro-N-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide (CID 9395601) is 3-nitro-N-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide.
What is the SMILES notation for 3-nitro-N-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide?
The canonical SMILES for 3-nitro-N-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide is C[C@H](NC(=O)CNC(=O)c1cccc([N+](=O)[O-])c1)c1ccc2c(c1)CCCC2.
What is the InChIKey of 3-nitro-N-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide?
The InChIKey is OBKSCOLNONFBSC-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-14(16-10-9-15-5-2-3-6-17(15)11-16)23-20(25)13-22-21(26)18-7-4-8-19(12-18)24(27)28/h4,7-12,14H,2-3,5-6,13H2,1H3,(H,22,26)(H,23,25)/t14-/m0/s1.
What are the key properties of 3-nitro-N-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide?
3-nitro-N-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide has a molecular weight of 381.43 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-oxo-2-[[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]amino]ethyl]benzamide is sourced from PubChem (CID 9395601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).