N-[5-[bis(2-methoxyethyl)amino]-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide

C21H25FN6O8 — CID 155699021

IUPACN-[5-[bis(2-methoxyethyl)amino]-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide
SMILESCOCCN(CCOC)c1cc(NC(C)=O)c(/N=N/c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C21H25FN6O8/c1-13(29)23-15-10-20(26(5-7-34-2)6-8-35-3)21(36-4)11-16(15)24-25-17-9-14(22)18(27(30)31)12-19(17)28(32)33/h9-12H,5-8H2,1-4H3,(H,23,29)/b25-24+
InChIKeyCRIMNHPWRSAVLD-OCOZRVBESA-N
MW508.46 g/mol
LogP4.12
Rot. Bonds13

About N-[5-[bis(2-methoxyethyl)amino]-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide

N-[5-[bis(2-methoxyethyl)amino]-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide (PubChem CID 155699021) has the molecular formula C21H25FN6O8 and a molecular weight of 508.46 g/mol. Its IUPAC name is N-[5-[bis(2-methoxyethyl)amino]-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide.

Molecular Properties

Compound NameN-[5-[bis(2-methoxyethyl)amino]-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide
PubChem CID155699021
Molecular FormulaC21H25FN6O8
Molecular Weight508.46 g/mol
Exact Mass508.17
IUPAC NameN-[5-[bis(2-methoxyethyl)amino]-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide
SMILESCOCCN(CCOC)c1cc(NC(C)=O)c(/N=N/c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC
InChIInChI=1S/C21H25FN6O8/c1-13(29)23-15-10-20(26(5-7-34-2)6-8-35-3)21(36-4)11-16(15)24-25-17-9-14(22)18(27(30)31)12-19(17)28(32)33/h9-12H,5-8H2,1-4H3,(H,23,29)/b25-24+
InChIKeyCRIMNHPWRSAVLD-OCOZRVBESA-N
XLogP4.12
TPSA171.03 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.46
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[5-acetamido-4-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
CID 155148661
methyl 3-[5-acetamido-4-[(2,4-dinitro-5-thiocyanatophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 155699051
N-[5-(benzylamino)-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide;N-[5-[benzyl(2-ethoxyethyl)amino]-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide;N-[5-[benzyl(2-methoxyethyl)amino]-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide;N-[5-butyl-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide;N-[5-(diethylamino)-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]phenyl]acetamide
CID 164975401
N-[5-[bis(2-hydroxy-3-methoxypropyl)amino]-2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide
CID 102503883
2-methylprop-2-enyl 3-[5-acetamido-N-ethyl-4-[(5-isocyanosulfanyl-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
CID 164959642
N-[5-[bis(prop-2-enyl)amino]-2-[(2-hydroxy-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide
CID 135772764
methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-(2-hydroxyethyl)-2-methoxyanilino]propanoate
CID 21118076
methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-ethyl-2-methoxyanilino]propanoate
CID 155699071
N-[5-(diethylamino)-2-[(2,4-dinitro-5-propoxyphenyl)diazenyl]phenyl]acetamide
CID 10994155
N-[5-(diethylamino)-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]phenyl]propanamide
CID 155150461
N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-[2-cyanoethyl(prop-2-enyl)amino]-4-methoxyphenyl]acetamide
CID 3018822
2-[4-fluoro-5-methoxy-N-(2-methoxyethyl)-2-nitroanilino]acetic acid
CID 63598675

Frequently Asked Questions

What is the IUPAC name of N-[5-[bis(2-methoxyethyl)amino]-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide?
The IUPAC name of N-[5-[bis(2-methoxyethyl)amino]-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide (CID 155699021) is N-[5-[bis(2-methoxyethyl)amino]-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide.
What is the SMILES notation for N-[5-[bis(2-methoxyethyl)amino]-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide?
The canonical SMILES for N-[5-[bis(2-methoxyethyl)amino]-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide is COCCN(CCOC)c1cc(NC(C)=O)c(/N=N/c2cc(F)c([N+](=O)[O-])cc2[N+](=O)[O-])cc1OC.
What is the InChIKey of N-[5-[bis(2-methoxyethyl)amino]-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide?
The InChIKey is CRIMNHPWRSAVLD-OCOZRVBESA-N. The full InChI is InChI=1S/C21H25FN6O8/c1-13(29)23-15-10-20(26(5-7-34-2)6-8-35-3)21(36-4)11-16(15)24-25-17-9-14(22)18(27(30)31)12-19(17)28(32)33/h9-12H,5-8H2,1-4H3,(H,23,29)/b25-24+.
What are the key properties of N-[5-[bis(2-methoxyethyl)amino]-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide?
N-[5-[bis(2-methoxyethyl)amino]-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide has a molecular weight of 508.46 g/mol, XLogP of 4.12, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[bis(2-methoxyethyl)amino]-2-[(5-fluoro-2,4-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide is sourced from PubChem (CID 155699021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).