[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate

C23H25N3O5 — CID 9458719

IUPAC[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESCN(C(=O)COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)[C@@H]1CCCc2ccccc21
InChIInChI=1S/C23H25N3O5/c1-25(20-8-4-6-15-5-2-3-7-18(15)20)22(27)14-31-23(28)16-9-12-19(24-17-10-11-17)21(13-16)26(29)30/h2-3,5,7,9,12-13,17,20,24H,4,6,8,10-11,14H2,1H3/t20-/m1/s1
InChIKeyBQQOICAXJGKPRG-HXUWFJFHSA-N
MW423.47 g/mol
LogP3.86
Rot. Bonds7

About [2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate

[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate (PubChem CID 9458719) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is [2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
PubChem CID9458719
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
SMILESCN(C(=O)COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)[C@@H]1CCCc2ccccc21
InChIInChI=1S/C23H25N3O5/c1-25(20-8-4-6-15-5-2-3-7-18(15)20)22(27)14-31-23(28)16-9-12-19(24-17-10-11-17)21(13-16)26(29)30/h2-3,5,7,9,12-13,17,20,24H,4,6,8,10-11,14H2,1H3/t20-/m1/s1
InChIKeyBQQOICAXJGKPRG-HXUWFJFHSA-N
XLogP3.86
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650082
[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 9457603
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650017
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 2-methyl-5-nitrobenzoate
CID 60596461
[2-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 55364946
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
(2-oxo-2-pyrrolidin-1-ylethyl) 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650148
[2-(cyclopentylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7650106
[2-(2-methoxyethylamino)-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate
CID 7649880
methyl 1-[2-[4-(cyclopropylamino)-3-nitrobenzoyl]oxyacetyl]piperidine-4-carboxylate
CID 7649852
(2-methylphenyl)methyl 4-(cyclopropylamino)-3-nitrobenzoate
CID 46675118
N-(2,3-dihydro-1H-inden-1-yl)-4-(2-methoxyethylamino)-N-methyl-3-nitrobenzamide
CID 55539921

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The IUPAC name of [2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate (CID 9458719) is [2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The canonical SMILES for [2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate is CN(C(=O)COC(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1)[C@@H]1CCCc2ccccc21.
What is the InChIKey of [2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
The InChIKey is BQQOICAXJGKPRG-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-25(20-8-4-6-15-5-2-3-7-18(15)20)22(27)14-31-23(28)16-9-12-19(24-17-10-11-17)21(13-16)26(29)30/h2-3,5,7,9,12-13,17,20,24H,4,6,8,10-11,14H2,1H3/t20-/m1/s1.
What are the key properties of [2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate?
[2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate has a molecular weight of 423.47 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]-2-oxoethyl] 4-(cyclopropylamino)-3-nitrobenzoate is sourced from PubChem (CID 9458719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).