methyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate

C19H21N3O4 — CID 55986596

IUPACmethyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1N1CCCC1
InChIInChI=1S/C19H21N3O4/c1-26-19(23)16-12-15(22(24)25)8-9-17(16)20-13-14-6-2-3-7-18(14)21-10-4-5-11-21/h2-3,6-9,12,20H,4-5,10-11,13H2,1H3
InChIKeyRKDRSCDXZSRHKY-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.59
Rot. Bonds6

About methyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate

methyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate (PubChem CID 55986596) has the molecular formula C19H21N3O4 and a molecular weight of 355.39 g/mol. Its IUPAC name is methyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate
PubChem CID55986596
Molecular FormulaC19H21N3O4
Molecular Weight355.39 g/mol
Exact Mass355.15
IUPAC Namemethyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1N1CCCC1
InChIInChI=1S/C19H21N3O4/c1-26-19(23)16-12-15(22(24)25)8-9-17(16)20-13-14-6-2-3-7-18(14)21-10-4-5-11-21/h2-3,6-9,12,20H,4-5,10-11,13H2,1H3
InChIKeyRKDRSCDXZSRHKY-UHFFFAOYSA-N
XLogP3.59
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.59
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

methyl 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-5-nitrobenzoate
CID 60504758
4-nitro-2-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide
CID 133463578
2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid
CID 60661537
5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine
CID 133439624
3-bromo-5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine
CID 133439643
(2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate
CID 7878859
(2-methoxy-2-oxoethyl) 5-nitro-2-pyrrolidin-1-ylbenzoate
CID 16960719
methyl 2-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 3137785
methyl 5-nitro-2-[4-[(2-phenylacetyl)amino]piperidin-1-yl]benzoate
CID 47054358
N-cyclopropyl-3-nitro-4-[(2-piperidin-1-ylphenyl)methylamino]benzamide
CID 133439652
3-fluoro-2-nitro-N-[(2-piperidin-1-ylphenyl)methyl]aniline
CID 133439770
methyl 5-nitro-2-[2-(pyridin-2-ylamino)ethylamino]benzoate
CID 36566494

Frequently Asked Questions

What is the IUPAC name of methyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate?
The IUPAC name of methyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate (CID 55986596) is methyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate.
What is the SMILES notation for methyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate?
The canonical SMILES for methyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate is COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1N1CCCC1.
What is the InChIKey of methyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate?
The InChIKey is RKDRSCDXZSRHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4/c1-26-19(23)16-12-15(22(24)25)8-9-17(16)20-13-14-6-2-3-7-18(14)21-10-4-5-11-21/h2-3,6-9,12,20H,4-5,10-11,13H2,1H3.
What are the key properties of methyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate?
methyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate has a molecular weight of 355.39 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate is sourced from PubChem (CID 55986596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).