[4-(diethylcarbamoyl)-2-iodo-3-pyridinyl] N,N-diethylcarbamate

C15H22IN3O3 — CID 134943200

IUPAC[4-(diethylcarbamoyl)-2-iodo-3-pyridinyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1c(C(=O)N(CC)CC)ccnc1I
InChIInChI=1S/C15H22IN3O3/c1-5-18(6-2)14(20)11-9-10-17-13(16)12(11)22-15(21)19(7-3)8-4/h9-10H,5-8H2,1-4H3
InChIKeyCDVXPQSYKXCXSA-UHFFFAOYSA-N
MW419.26 g/mol
LogP3.01
Rot. Bonds6

About [4-(diethylcarbamoyl)-2-iodo-3-pyridinyl] N,N-diethylcarbamate

[4-(diethylcarbamoyl)-2-iodo-3-pyridinyl] N,N-diethylcarbamate (PubChem CID 134943200) has the molecular formula C15H22IN3O3 and a molecular weight of 419.26 g/mol. Its IUPAC name is [4-(diethylcarbamoyl)-2-iodo-3-pyridinyl] N,N-diethylcarbamate.

Molecular Properties

Compound Name[4-(diethylcarbamoyl)-2-iodo-3-pyridinyl] N,N-diethylcarbamate
PubChem CID134943200
Molecular FormulaC15H22IN3O3
Molecular Weight419.26 g/mol
Exact Mass419.07
IUPAC Name[4-(diethylcarbamoyl)-2-iodo-3-pyridinyl] N,N-diethylcarbamate
SMILESCCN(CC)C(=O)Oc1c(C(=O)N(CC)CC)ccnc1I
InChIInChI=1S/C15H22IN3O3/c1-5-18(6-2)14(20)11-9-10-17-13(16)12(11)22-15(21)19(7-3)8-4/h9-10H,5-8H2,1-4H3
InChIKeyCDVXPQSYKXCXSA-UHFFFAOYSA-N
XLogP3.01
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.26
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(diethylcarbamoyloxy)pyridine-4-carboxylate
CID 58826959
[4-tert-butyl-2-(diethylcarbamoyl)phenyl] N,N-diethylcarbamate
CID 122517612
(2-phenylsulfanyl-4-trimethylsilyl-3-pyridinyl) N,N-diethylcarbamate
CID 11036139
(2,4,6-trimethylphenyl) N,N-diethylcarbamate
CID 122209777
N,N-diethyl-2-methoxy-3-methylbenzamide
CID 12902424
[2-(diethylcarbamoyl)phenyl] N,N-dipropylcarbamate
CID 122517572
N,N-diethylisoquinoline-5-carboxamide
CID 86202974
(6-hydroxy-2,3-dimethylphenyl) N,N-diethylcarbamate
CID 135067853
N-ethyl-2-iodo-N-methylpyridine-3-carboxamide
CID 130719597
N,N-diethyl-2-(4-methoxyphenoxy)pyridine-3-carboxamide
CID 23767035
(2-formyl-6-iodo-3-methoxyphenyl) N,N-diethylcarbamate
CID 46849284
N-ethyl-2,3-difluoro-N-(2-methylprop-2-enyl)pyridine-4-carboxamide
CID 105380283

Frequently Asked Questions

What is the IUPAC name of [4-(diethylcarbamoyl)-2-iodo-3-pyridinyl] N,N-diethylcarbamate?
The IUPAC name of [4-(diethylcarbamoyl)-2-iodo-3-pyridinyl] N,N-diethylcarbamate (CID 134943200) is [4-(diethylcarbamoyl)-2-iodo-3-pyridinyl] N,N-diethylcarbamate.
What is the SMILES notation for [4-(diethylcarbamoyl)-2-iodo-3-pyridinyl] N,N-diethylcarbamate?
The canonical SMILES for [4-(diethylcarbamoyl)-2-iodo-3-pyridinyl] N,N-diethylcarbamate is CCN(CC)C(=O)Oc1c(C(=O)N(CC)CC)ccnc1I.
What is the InChIKey of [4-(diethylcarbamoyl)-2-iodo-3-pyridinyl] N,N-diethylcarbamate?
The InChIKey is CDVXPQSYKXCXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22IN3O3/c1-5-18(6-2)14(20)11-9-10-17-13(16)12(11)22-15(21)19(7-3)8-4/h9-10H,5-8H2,1-4H3.
What are the key properties of [4-(diethylcarbamoyl)-2-iodo-3-pyridinyl] N,N-diethylcarbamate?
[4-(diethylcarbamoyl)-2-iodo-3-pyridinyl] N,N-diethylcarbamate has a molecular weight of 419.26 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(diethylcarbamoyl)-2-iodo-3-pyridinyl] N,N-diethylcarbamate is sourced from PubChem (CID 134943200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).