methyl 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-5-nitrobenzoate

C20H24N4O4 — CID 60504758

IUPACmethyl 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C20H24N4O4/c1-28-20(25)17-12-16(24(26)27)7-8-18(17)21-13-15-6-9-19(22-14-15)23-10-4-2-3-5-11-23/h6-9,12,14,21H,2-5,10-11,13H2,1H3
InChIKeyIREZLZSTCXBIPS-UHFFFAOYSA-N
MW384.44 g/mol
LogP3.77
Rot. Bonds6

About methyl 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-5-nitrobenzoate

methyl 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-5-nitrobenzoate (PubChem CID 60504758) has the molecular formula C20H24N4O4 and a molecular weight of 384.44 g/mol. Its IUPAC name is methyl 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-5-nitrobenzoate
PubChem CID60504758
Molecular FormulaC20H24N4O4
Molecular Weight384.44 g/mol
Exact Mass384.18
IUPAC Namemethyl 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(N2CCCCCC2)nc1
InChIInChI=1S/C20H24N4O4/c1-28-20(25)17-12-16(24(26)27)7-8-18(17)21-13-15-6-9-19(22-14-15)23-10-4-2-3-5-11-23/h6-9,12,14,21H,2-5,10-11,13H2,1H3
InChIKeyIREZLZSTCXBIPS-UHFFFAOYSA-N
XLogP3.77
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-5-nitrobenzoate with MolForge

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Related Compounds

methyl 5-nitro-2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzoate
CID 55986596
4-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-3-nitrobenzamide
CID 55829238
methyl 2-[(4-formamidophenyl)methylamino]-5-nitrobenzoate
CID 168653976
(2-oxo-2-piperidin-1-ylethyl) 2-(benzylamino)-5-nitrobenzoate
CID 7878859
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-4-(difluoromethylsulfonyl)-2-nitroaniline
CID 133297093
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2-methoxyacetamide
CID 71842546
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-5-nitroquinolin-6-amine
CID 55829623
2-(4-nitrophenyl)-N-(6-pyrrolidin-1-yl-3-pyridinyl)acetamide
CID 34080362
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,2-dimethylpropanamide
CID 71842545
(2-oxo-2-piperidin-1-ylethyl) 2-(methylamino)-5-nitrobenzoate
CID 7761533
methyl 5-nitro-2-[2-(pyridin-2-ylamino)ethylamino]benzoate
CID 36566494
2-chloro-4-nitro-N-(6-piperidin-1-yl-3-pyridinyl)benzamide
CID 51319265

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-5-nitrobenzoate?
The IUPAC name of methyl 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-5-nitrobenzoate (CID 60504758) is methyl 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-5-nitrobenzoate.
What is the SMILES notation for methyl 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-5-nitrobenzoate?
The canonical SMILES for methyl 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccc(N2CCCCCC2)nc1.
What is the InChIKey of methyl 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-5-nitrobenzoate?
The InChIKey is IREZLZSTCXBIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4/c1-28-20(25)17-12-16(24(26)27)7-8-18(17)21-13-15-6-9-19(22-14-15)23-10-4-2-3-5-11-23/h6-9,12,14,21H,2-5,10-11,13H2,1H3.
What are the key properties of methyl 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-5-nitrobenzoate?
methyl 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-5-nitrobenzoate has a molecular weight of 384.44 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-(azepan-1-yl)-3-pyridinyl]methylamino]-5-nitrobenzoate is sourced from PubChem (CID 60504758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).