hex-5-ynyl 4-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]benzoate

C29H30N4O3 — CID 59331128

IUPAChex-5-ynyl 4-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]benzoate
SMILESC#CCCCCOC(=O)c1ccc(CNC(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)cc1
InChIInChI=1S/C29H30N4O3/c1-4-5-6-7-20-36-29(35)24-10-8-22(9-11-24)21-30-28(34)23-12-14-25(15-13-23)31-32-26-16-18-27(19-17-26)33(2)3/h1,8-19H,5-7,20-21H2,2-3H3,(H,30,34)/b32-31+
InChIKeySPBUQFLSWYQVMO-QNEJGDQOSA-N
MW482.58 g/mol
LogP6.06
Rot. Bonds11

About hex-5-ynyl 4-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]benzoate

hex-5-ynyl 4-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]benzoate (PubChem CID 59331128) has the molecular formula C29H30N4O3 and a molecular weight of 482.58 g/mol. Its IUPAC name is hex-5-ynyl 4-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]benzoate.

Molecular Properties

Compound Namehex-5-ynyl 4-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]benzoate
PubChem CID59331128
Molecular FormulaC29H30N4O3
Molecular Weight482.58 g/mol
Exact Mass482.23
IUPAC Namehex-5-ynyl 4-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]benzoate
SMILESC#CCCCCOC(=O)c1ccc(CNC(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)cc1
InChIInChI=1S/C29H30N4O3/c1-4-5-6-7-20-36-29(35)24-10-8-22(9-11-24)21-30-28(34)23-12-14-25(15-13-23)31-32-26-16-18-27(19-17-26)33(2)3/h1,8-19H,5-7,20-21H2,2-3H3,(H,30,34)/b32-31+
InChIKeySPBUQFLSWYQVMO-QNEJGDQOSA-N
XLogP6.06
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.58
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze hex-5-ynyl 4-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pent-4-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate
CID 86244989
3-(2-methylprop-2-enoyloxy)propyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 100943241
4-(dimethylamino)-N-[(4-methylphenyl)methyl]benzamide
CID 669457
N-(3-aminopropyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzamide
CID 155404148
N-[[4-(dimethylamino)phenyl]methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 33318428
heptyl 4-[[4-[[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]diazenyl]-3-fluorophenyl]diazenyl]benzoate
CID 164843023
2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]acetic acid
CID 39846636
2-[4-(dimethylamino)benzoyl]oxyethyl 4-(dimethylamino)benzoate
CID 12811915
hex-5-ynyl 4-chlorobenzoate
CID 154718815
methyl N-[4-[[[4-(dimethylamino)benzoyl]amino]methyl]phenyl]carbamate
CID 60517999
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(dimethylamino)benzamide
CID 24550915
nitrous acid;octyl 4-(dimethylamino)benzoate
CID 174402955

Frequently Asked Questions

What is the IUPAC name of hex-5-ynyl 4-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]benzoate?
The IUPAC name of hex-5-ynyl 4-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]benzoate (CID 59331128) is hex-5-ynyl 4-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]benzoate.
What is the SMILES notation for hex-5-ynyl 4-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]benzoate?
The canonical SMILES for hex-5-ynyl 4-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]benzoate is C#CCCCCOC(=O)c1ccc(CNC(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)cc1.
What is the InChIKey of hex-5-ynyl 4-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]benzoate?
The InChIKey is SPBUQFLSWYQVMO-QNEJGDQOSA-N. The full InChI is InChI=1S/C29H30N4O3/c1-4-5-6-7-20-36-29(35)24-10-8-22(9-11-24)21-30-28(34)23-12-14-25(15-13-23)31-32-26-16-18-27(19-17-26)33(2)3/h1,8-19H,5-7,20-21H2,2-3H3,(H,30,34)/b32-31+.
What are the key properties of hex-5-ynyl 4-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]benzoate?
hex-5-ynyl 4-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]benzoate has a molecular weight of 482.58 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hex-5-ynyl 4-[[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]methyl]benzoate is sourced from PubChem (CID 59331128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).