[4-[2-iodoethoxycarbonyl(methyl)amino]phenyl]methyl 2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylate

C26H37IN4O4 — CID 126755576

IUPAC[4-[2-iodoethoxycarbonyl(methyl)amino]phenyl]methyl 2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylate
SMILESCCN(CC)CCCCNCc1cc(C(=O)OCc2ccc(N(C)C(=O)OCCI)cc2)ccn1
InChIInChI=1S/C26H37IN4O4/c1-4-31(5-2)16-7-6-14-28-19-23-18-22(12-15-29-23)25(32)35-20-21-8-10-24(11-9-21)30(3)26(33)34-17-13-27/h8-12,15,18,28H,4-7,13-14,16-17,19-20H2,1-3H3
InChIKeyNHXKTYOWNUBFFH-UHFFFAOYSA-N
MW596.51 g/mol
LogP4.66
Rot. Bonds15

About [4-[2-iodoethoxycarbonyl(methyl)amino]phenyl]methyl 2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylate

[4-[2-iodoethoxycarbonyl(methyl)amino]phenyl]methyl 2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylate (PubChem CID 126755576) has the molecular formula C26H37IN4O4 and a molecular weight of 596.51 g/mol. Its IUPAC name is [4-[2-iodoethoxycarbonyl(methyl)amino]phenyl]methyl 2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylate.

Molecular Properties

Compound Name[4-[2-iodoethoxycarbonyl(methyl)amino]phenyl]methyl 2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylate
PubChem CID126755576
Molecular FormulaC26H37IN4O4
Molecular Weight596.51 g/mol
Exact Mass596.19
IUPAC Name[4-[2-iodoethoxycarbonyl(methyl)amino]phenyl]methyl 2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylate
SMILESCCN(CC)CCCCNCc1cc(C(=O)OCc2ccc(N(C)C(=O)OCCI)cc2)ccn1
InChIInChI=1S/C26H37IN4O4/c1-4-31(5-2)16-7-6-14-28-19-23-18-22(12-15-29-23)25(32)35-20-21-8-10-24(11-9-21)30(3)26(33)34-17-13-27/h8-12,15,18,28H,4-7,13-14,16-17,19-20H2,1-3H3
InChIKeyNHXKTYOWNUBFFH-UHFFFAOYSA-N
XLogP4.66
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[ethoxycarbonyl(methyl)amino]phenyl]methyl 2-[6-(diethylamino)hexyl]pyridine-4-carboxylate
CID 149228630
anisole;2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylic acid
CID 161275558
ethyl 2-[[[2-[4-(diethylamino)butylamino]-2-oxoethyl]-(2,2,2-trifluoroacetyl)amino]methyl]pyridine-4-carboxylate
CID 90375180
N',N'-diethyl-N-(pyrazin-2-ylmethyl)butane-1,4-diamine
CID 83960493
benzyl 4-[(pentylamino)methyl]benzoate
CID 167312129
N-[[4-(aminomethyl)-2-pyridinyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 78426250
ethane;methyl 2-ethylpyridine-4-carboxylate
CID 144656237
3-(diethylamino)propyl 3-(carboxyoxymethyl)benzoate
CID 178081110
butyl 2-(dimethylamino)pyridine-4-carboxylate
CID 78968867
benzyl N-[3-(diethylamino)propyl]carbamate
CID 127503567
octyl 2-(aminomethyl)pyridine-4-carboxylate
CID 114325028
2-benzyl-3-[[2-[[4-(diethylamino)butylamino]methyl]-4-pyridinyl]methylideneamino]propan-1-ol
CID 78427614

Frequently Asked Questions

What is the IUPAC name of [4-[2-iodoethoxycarbonyl(methyl)amino]phenyl]methyl 2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylate?
The IUPAC name of [4-[2-iodoethoxycarbonyl(methyl)amino]phenyl]methyl 2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylate (CID 126755576) is [4-[2-iodoethoxycarbonyl(methyl)amino]phenyl]methyl 2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylate.
What is the SMILES notation for [4-[2-iodoethoxycarbonyl(methyl)amino]phenyl]methyl 2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylate?
The canonical SMILES for [4-[2-iodoethoxycarbonyl(methyl)amino]phenyl]methyl 2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylate is CCN(CC)CCCCNCc1cc(C(=O)OCc2ccc(N(C)C(=O)OCCI)cc2)ccn1.
What is the InChIKey of [4-[2-iodoethoxycarbonyl(methyl)amino]phenyl]methyl 2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylate?
The InChIKey is NHXKTYOWNUBFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37IN4O4/c1-4-31(5-2)16-7-6-14-28-19-23-18-22(12-15-29-23)25(32)35-20-21-8-10-24(11-9-21)30(3)26(33)34-17-13-27/h8-12,15,18,28H,4-7,13-14,16-17,19-20H2,1-3H3.
What are the key properties of [4-[2-iodoethoxycarbonyl(methyl)amino]phenyl]methyl 2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylate?
[4-[2-iodoethoxycarbonyl(methyl)amino]phenyl]methyl 2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylate has a molecular weight of 596.51 g/mol, XLogP of 4.66, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-iodoethoxycarbonyl(methyl)amino]phenyl]methyl 2-[[4-(diethylamino)butylamino]methyl]pyridine-4-carboxylate is sourced from PubChem (CID 126755576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).