[3-(nitrooxymethyl)phenyl]methyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate

C35H43N3O7 — CID 118726958

IUPAC[3-(nitrooxymethyl)phenyl]methyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate
SMILESCCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)OCc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C35H43N3O7/c1-4-43-33-21-26(15-16-30(33)35(40)44-23-27-11-10-12-28(20-27)24-45-38(41)42)22-34(39)36-31(19-25(2)3)29-13-6-7-14-32(29)37-17-8-5-9-18-37/h6-7,10-16,20-21,25,31H,4-5,8-9,17-19,22-24H2,1-3H3,(H,36,39)/t31-/m0/s1
InChIKeyIHHPGNGGKUXIEJ-HKBQPEDESA-N
MW617.74 g/mol
LogP6.59
Rot. Bonds15

About [3-(nitrooxymethyl)phenyl]methyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate

[3-(nitrooxymethyl)phenyl]methyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate (PubChem CID 118726958) has the molecular formula C35H43N3O7 and a molecular weight of 617.74 g/mol. Its IUPAC name is [3-(nitrooxymethyl)phenyl]methyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate.

Molecular Properties

Compound Name[3-(nitrooxymethyl)phenyl]methyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate
PubChem CID118726958
Molecular FormulaC35H43N3O7
Molecular Weight617.74 g/mol
Exact Mass617.31
IUPAC Name[3-(nitrooxymethyl)phenyl]methyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate
SMILESCCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)OCc1cccc(CO[N+](=O)[O-])c1
InChIInChI=1S/C35H43N3O7/c1-4-43-33-21-26(15-16-30(33)35(40)44-23-27-11-10-12-28(20-27)24-45-38(41)42)22-34(39)36-31(19-25(2)3)29-13-6-7-14-32(29)37-17-8-5-9-18-37/h6-7,10-16,20-21,25,31H,4-5,8-9,17-19,22-24H2,1-3H3,(H,36,39)/t31-/m0/s1
InChIKeyIHHPGNGGKUXIEJ-HKBQPEDESA-N
XLogP6.59
TPSA120.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.74
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

ethyl 4-[2-[1-[2-(azepan-1-yl)phenyl]butylamino]-2-oxoethyl]-2-ethoxybenzoate
CID 21261792
ethyl 2-ethoxy-4-[2-[[3-ethoxy-1-(2-piperidin-1-ylphenyl)propyl]amino]-2-oxoethyl]benzoate
CID 152593308
ethyl 4-[2-[[2-cyclobutyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoate
CID 10529183
2-ethoxy-4-[3-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-3-oxopropyl]benzoic acid
CID 143560523
ethyl 2-ethoxy-4-[2-oxo-2-[[2-(oxolan-2-yl)-1-(2-piperidin-1-ylphenyl)ethyl]amino]ethyl]benzoate
CID 21261858
2-ethoxy-4-[2-oxo-2-[[1-(2-piperidin-1-ylphenyl)-2-propan-2-yloxyethyl]amino]ethyl]benzoic acid
CID 70438771
4-[2-[[2-cyclohexyl-1-(2-piperidin-1-ylphenyl)ethyl]amino]-2-oxoethyl]-2-ethoxybenzoic acid
CID 10648847
2-carbamimidoyl-1,1-dimethylguanidine;2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoic acid
CID 176540437
2-ethoxy-4-[2-oxo-2-[1-(2-piperidin-1-ylphenyl)but-3-ynylamino]ethyl]benzoic acid
CID 21261795
sodium 2-ethoxy-4-[2-[1-(2-methyl-6-piperidin-1-ylphenyl)butylamino]-2-oxoethyl]benzoate
CID 159935064
2-[3-ethoxy-4-(hydroxymethyl)phenyl]-N-[phenyl-(2-piperidin-1-ylphenyl)methyl]acetamide
CID 54477020
2-methyl-2-[4-[2-[[3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]phenoxy]-N-methylsulfonylpropanamide
CID 58625265

Frequently Asked Questions

What is the IUPAC name of [3-(nitrooxymethyl)phenyl]methyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate?
The IUPAC name of [3-(nitrooxymethyl)phenyl]methyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate (CID 118726958) is [3-(nitrooxymethyl)phenyl]methyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate.
What is the SMILES notation for [3-(nitrooxymethyl)phenyl]methyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate?
The canonical SMILES for [3-(nitrooxymethyl)phenyl]methyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate is CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)OCc1cccc(CO[N+](=O)[O-])c1.
What is the InChIKey of [3-(nitrooxymethyl)phenyl]methyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate?
The InChIKey is IHHPGNGGKUXIEJ-HKBQPEDESA-N. The full InChI is InChI=1S/C35H43N3O7/c1-4-43-33-21-26(15-16-30(33)35(40)44-23-27-11-10-12-28(20-27)24-45-38(41)42)22-34(39)36-31(19-25(2)3)29-13-6-7-14-32(29)37-17-8-5-9-18-37/h6-7,10-16,20-21,25,31H,4-5,8-9,17-19,22-24H2,1-3H3,(H,36,39)/t31-/m0/s1.
What are the key properties of [3-(nitrooxymethyl)phenyl]methyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate?
[3-(nitrooxymethyl)phenyl]methyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate has a molecular weight of 617.74 g/mol, XLogP of 6.59, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(nitrooxymethyl)phenyl]methyl 2-ethoxy-4-[2-[[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]amino]-2-oxoethyl]benzoate is sourced from PubChem (CID 118726958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).