N-[2-amino-5-[bis[2-(2-hydroxydecoxy)ethyl]amino]phenyl]acetamide;2-amino-5-nitrobenzonitrile

C39H64N6O7 — CID 144922869

IUPACN-[2-amino-5-[bis[2-(2-hydroxydecoxy)ethyl]amino]phenyl]acetamide;2-amino-5-nitrobenzonitrile
SMILESCCCCCCCCC(O)COCCN(CCOCC(O)CCCCCCCC)c1ccc(N)c(NC(C)=O)c1.N#Cc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C32H59N3O5.C7H5N3O2/c1-4-6-8-10-12-14-16-29(37)25-39-22-20-35(28-18-19-31(33)32(24-28)34-27(3)36)21-23-40-26-30(38)17-15-13-11-9-7-5-2;8-4-5-3-6(10(11)12)1-2-7(5)9/h18-19,24,29-30,37-38H,4-17,20-23,25-26,33H2,1-3H3,(H,34,36);1-3H,9H2
InChIKeyILOVRDDAJJYNHV-UHFFFAOYSA-N
MW728.98 g/mol
LogP7.34
Rot. Bonds27

About N-[2-amino-5-[bis[2-(2-hydroxydecoxy)ethyl]amino]phenyl]acetamide;2-amino-5-nitrobenzonitrile

N-[2-amino-5-[bis[2-(2-hydroxydecoxy)ethyl]amino]phenyl]acetamide;2-amino-5-nitrobenzonitrile (PubChem CID 144922869) has the molecular formula C39H64N6O7 and a molecular weight of 728.98 g/mol. Its IUPAC name is N-[2-amino-5-[bis[2-(2-hydroxydecoxy)ethyl]amino]phenyl]acetamide;2-amino-5-nitrobenzonitrile.

Molecular Properties

Compound NameN-[2-amino-5-[bis[2-(2-hydroxydecoxy)ethyl]amino]phenyl]acetamide;2-amino-5-nitrobenzonitrile
PubChem CID144922869
Molecular FormulaC39H64N6O7
Molecular Weight728.98 g/mol
Exact Mass728.48
IUPAC NameN-[2-amino-5-[bis[2-(2-hydroxydecoxy)ethyl]amino]phenyl]acetamide;2-amino-5-nitrobenzonitrile
SMILESCCCCCCCCC(O)COCCN(CCOCC(O)CCCCCCCC)c1ccc(N)c(NC(C)=O)c1.N#Cc1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C32H59N3O5.C7H5N3O2/c1-4-6-8-10-12-14-16-29(37)25-39-22-20-35(28-18-19-31(33)32(24-28)34-27(3)36)21-23-40-26-30(38)17-15-13-11-9-7-5-2;8-4-5-3-6(10(11)12)1-2-7(5)9/h18-19,24,29-30,37-38H,4-17,20-23,25-26,33H2,1-3H3,(H,34,36);1-3H,9H2
InChIKeyILOVRDDAJJYNHV-UHFFFAOYSA-N
XLogP7.34
TPSA210.23 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds27
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500728.98
LogP ≤ 57.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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

1-[2-[2-(4-amino-N-ethyl-3-methylanilino)ethoxy]ethoxy]decan-2-ol;5-amino-3-methylthiophene-2,4-dicarbonitrile
CID 144922880
N-[2-[(2-bromo-6-cyano-4-nitrophenyl)diazenyl]-5-(dipentylamino)phenyl]acetamide
CID 88695791
N-[2-amino-5-[2-cyanoethyl(ethyl)amino]phenyl]acetamide
CID 155150500
2-[3-acetamido-4-amino-N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]ethyl 2-methylprop-2-enoate
CID 134354679
(2S)-2-amino-N-(2-cyano-4-nitrophenyl)hexanamide
CID 107144173
methyl 2-[3-acetamido-4-[(2,6-dicyano-4-nitrophenyl)diazenyl]-N-ethylanilino]acetate
CID 129215642
methyl 2-(3-acetamido-4-amino-N-ethylanilino)acetate
CID 129215644
2-[3-acetamido-N-(2-acetyloxyethyl)-4-[(2-hydroxy-4-nitrophenyl)diazenyl]anilino]ethyl propanoate
CID 135772761
4-(dipentylamino)-2-nitrobenzonitrile
CID 11472188
octan-2-yl 2-amino-4-nitrobenzoate
CID 63540460
ethyl 2-(3-acetamido-4-amino-N-ethylanilino)propanoate
CID 138532691
2-amino-5-[bis(3-methylbutyl)amino]benzonitrile
CID 107869201

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-[bis[2-(2-hydroxydecoxy)ethyl]amino]phenyl]acetamide;2-amino-5-nitrobenzonitrile?
The IUPAC name of N-[2-amino-5-[bis[2-(2-hydroxydecoxy)ethyl]amino]phenyl]acetamide;2-amino-5-nitrobenzonitrile (CID 144922869) is N-[2-amino-5-[bis[2-(2-hydroxydecoxy)ethyl]amino]phenyl]acetamide;2-amino-5-nitrobenzonitrile.
What is the SMILES notation for N-[2-amino-5-[bis[2-(2-hydroxydecoxy)ethyl]amino]phenyl]acetamide;2-amino-5-nitrobenzonitrile?
The canonical SMILES for N-[2-amino-5-[bis[2-(2-hydroxydecoxy)ethyl]amino]phenyl]acetamide;2-amino-5-nitrobenzonitrile is CCCCCCCCC(O)COCCN(CCOCC(O)CCCCCCCC)c1ccc(N)c(NC(C)=O)c1.N#Cc1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of N-[2-amino-5-[bis[2-(2-hydroxydecoxy)ethyl]amino]phenyl]acetamide;2-amino-5-nitrobenzonitrile?
The InChIKey is ILOVRDDAJJYNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H59N3O5.C7H5N3O2/c1-4-6-8-10-12-14-16-29(37)25-39-22-20-35(28-18-19-31(33)32(24-28)34-27(3)36)21-23-40-26-30(38)17-15-13-11-9-7-5-2;8-4-5-3-6(10(11)12)1-2-7(5)9/h18-19,24,29-30,37-38H,4-17,20-23,25-26,33H2,1-3H3,(H,34,36);1-3H,9H2.
What are the key properties of N-[2-amino-5-[bis[2-(2-hydroxydecoxy)ethyl]amino]phenyl]acetamide;2-amino-5-nitrobenzonitrile?
N-[2-amino-5-[bis[2-(2-hydroxydecoxy)ethyl]amino]phenyl]acetamide;2-amino-5-nitrobenzonitrile has a molecular weight of 728.98 g/mol, XLogP of 7.34, 27 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-5-[bis[2-(2-hydroxydecoxy)ethyl]amino]phenyl]acetamide;2-amino-5-nitrobenzonitrile is sourced from PubChem (CID 144922869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).