N-[2-(2-aminoethylamino)ethyl]-4-[(4-octoxyphenyl)diazenyl]benzamide

C25H37N5O2 — CID 101128117

IUPACN-[2-(2-aminoethylamino)ethyl]-4-[(4-octoxyphenyl)diazenyl]benzamide
SMILESCCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)NCCNCCN)cc2)cc1
InChIInChI=1S/C25H37N5O2/c1-2-3-4-5-6-7-20-32-24-14-12-23(13-15-24)30-29-22-10-8-21(9-11-22)25(31)28-19-18-27-17-16-26/h8-15,27H,2-7,16-20,26H2,1H3,(H,28,31)/b30-29+
InChIKeyCKARCADUNLUVIV-QVIHXGFCSA-N
MW439.60 g/mol
LogP5.12
Rot. Bonds16

About N-[2-(2-aminoethylamino)ethyl]-4-[(4-octoxyphenyl)diazenyl]benzamide

N-[2-(2-aminoethylamino)ethyl]-4-[(4-octoxyphenyl)diazenyl]benzamide (PubChem CID 101128117) has the molecular formula C25H37N5O2 and a molecular weight of 439.60 g/mol. Its IUPAC name is N-[2-(2-aminoethylamino)ethyl]-4-[(4-octoxyphenyl)diazenyl]benzamide.

Molecular Properties

Compound NameN-[2-(2-aminoethylamino)ethyl]-4-[(4-octoxyphenyl)diazenyl]benzamide
PubChem CID101128117
Molecular FormulaC25H37N5O2
Molecular Weight439.60 g/mol
Exact Mass439.29
IUPAC NameN-[2-(2-aminoethylamino)ethyl]-4-[(4-octoxyphenyl)diazenyl]benzamide
SMILESCCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)NCCNCCN)cc2)cc1
InChIInChI=1S/C25H37N5O2/c1-2-3-4-5-6-7-20-32-24-14-12-23(13-15-24)30-29-22-10-8-21(9-11-22)25(31)28-19-18-27-17-16-26/h8-15,27H,2-7,16-20,26H2,1H3,(H,28,31)/b30-29+
InChIKeyCKARCADUNLUVIV-QVIHXGFCSA-N
XLogP5.12
TPSA101.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

4-butoxy-N-hexadecylbenzamide
CID 4936106
4-[(4-hydroxyphenyl)diazenyl]-N'-(4-tetradecoxybenzoyl)benzohydrazide
CID 136754074
4-[(4-methoxyphenyl)diazenyl]-N'-(4-octoxybenzoyl)benzohydrazide
CID 137270173
N-[2-(2-aminoethoxy)ethyl]-4-butoxybenzamide
CID 63755737
[4-[(4-octoxyphenyl)diazenyl]phenyl] 4-dodecoxybenzoate
CID 102441423
bis(4-heptoxyphenyl)diazene
CID 13087198
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
4-[(4-heptoxybenzoyl)amino]-N-propylbenzamide
CID 17218814
N-butyl-4-propoxybenzamide
CID 17142951
4-pentoxybenzohydrazide
CID 2727702
N-dodecyl-4-[(4-methylphenyl)diazenyl]benzamide
CID 141482420
N-[2-(cyclopropanecarbonylamino)ethyl]-4-pentoxybenzamide
CID 78779484

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-aminoethylamino)ethyl]-4-[(4-octoxyphenyl)diazenyl]benzamide?
The IUPAC name of N-[2-(2-aminoethylamino)ethyl]-4-[(4-octoxyphenyl)diazenyl]benzamide (CID 101128117) is N-[2-(2-aminoethylamino)ethyl]-4-[(4-octoxyphenyl)diazenyl]benzamide.
What is the SMILES notation for N-[2-(2-aminoethylamino)ethyl]-4-[(4-octoxyphenyl)diazenyl]benzamide?
The canonical SMILES for N-[2-(2-aminoethylamino)ethyl]-4-[(4-octoxyphenyl)diazenyl]benzamide is CCCCCCCCOc1ccc(/N=N/c2ccc(C(=O)NCCNCCN)cc2)cc1.
What is the InChIKey of N-[2-(2-aminoethylamino)ethyl]-4-[(4-octoxyphenyl)diazenyl]benzamide?
The InChIKey is CKARCADUNLUVIV-QVIHXGFCSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-2-3-4-5-6-7-20-32-24-14-12-23(13-15-24)30-29-22-10-8-21(9-11-22)25(31)28-19-18-27-17-16-26/h8-15,27H,2-7,16-20,26H2,1H3,(H,28,31)/b30-29+.
What are the key properties of N-[2-(2-aminoethylamino)ethyl]-4-[(4-octoxyphenyl)diazenyl]benzamide?
N-[2-(2-aminoethylamino)ethyl]-4-[(4-octoxyphenyl)diazenyl]benzamide has a molecular weight of 439.60 g/mol, XLogP of 5.12, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-aminoethylamino)ethyl]-4-[(4-octoxyphenyl)diazenyl]benzamide is sourced from PubChem (CID 101128117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).