[4-(3-chloro-4-pyridinyl)-3-(5-formyl-2-pyridinyl)-2-methylbutan-2-yl] carbamate

C17H18ClN3O3 — CID 151748417

IUPAC[4-(3-chloro-4-pyridinyl)-3-(5-formyl-2-pyridinyl)-2-methylbutan-2-yl] carbamate
SMILESCC(C)(OC(N)=O)C(Cc1ccncc1Cl)c1ccc(C=O)cn1
InChIInChI=1S/C17H18ClN3O3/c1-17(2,24-16(19)23)13(7-12-5-6-20-9-14(12)18)15-4-3-11(10-22)8-21-15/h3-6,8-10,13H,7H2,1-2H3,(H2,19,23)
InChIKeyRNZSGJCYKWVSIM-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.14
Rot. Bonds6

About [4-(3-chloro-4-pyridinyl)-3-(5-formyl-2-pyridinyl)-2-methylbutan-2-yl] carbamate

[4-(3-chloro-4-pyridinyl)-3-(5-formyl-2-pyridinyl)-2-methylbutan-2-yl] carbamate (PubChem CID 151748417) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is [4-(3-chloro-4-pyridinyl)-3-(5-formyl-2-pyridinyl)-2-methylbutan-2-yl] carbamate.

Molecular Properties

Compound Name[4-(3-chloro-4-pyridinyl)-3-(5-formyl-2-pyridinyl)-2-methylbutan-2-yl] carbamate
PubChem CID151748417
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name[4-(3-chloro-4-pyridinyl)-3-(5-formyl-2-pyridinyl)-2-methylbutan-2-yl] carbamate
SMILESCC(C)(OC(N)=O)C(Cc1ccncc1Cl)c1ccc(C=O)cn1
InChIInChI=1S/C17H18ClN3O3/c1-17(2,24-16(19)23)13(7-12-5-6-20-9-14(12)18)15-4-3-11(10-22)8-21-15/h3-6,8-10,13H,7H2,1-2H3,(H2,19,23)
InChIKeyRNZSGJCYKWVSIM-UHFFFAOYSA-N
XLogP3.14
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(3-chloro-4-pyridinyl)-3-(5-formyl-2-pyridinyl)-2-methylbutan-2-yl] carbamate?
The IUPAC name of [4-(3-chloro-4-pyridinyl)-3-(5-formyl-2-pyridinyl)-2-methylbutan-2-yl] carbamate (CID 151748417) is [4-(3-chloro-4-pyridinyl)-3-(5-formyl-2-pyridinyl)-2-methylbutan-2-yl] carbamate.
What is the SMILES notation for [4-(3-chloro-4-pyridinyl)-3-(5-formyl-2-pyridinyl)-2-methylbutan-2-yl] carbamate?
The canonical SMILES for [4-(3-chloro-4-pyridinyl)-3-(5-formyl-2-pyridinyl)-2-methylbutan-2-yl] carbamate is CC(C)(OC(N)=O)C(Cc1ccncc1Cl)c1ccc(C=O)cn1.
What is the InChIKey of [4-(3-chloro-4-pyridinyl)-3-(5-formyl-2-pyridinyl)-2-methylbutan-2-yl] carbamate?
The InChIKey is RNZSGJCYKWVSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-17(2,24-16(19)23)13(7-12-5-6-20-9-14(12)18)15-4-3-11(10-22)8-21-15/h3-6,8-10,13H,7H2,1-2H3,(H2,19,23).
What are the key properties of [4-(3-chloro-4-pyridinyl)-3-(5-formyl-2-pyridinyl)-2-methylbutan-2-yl] carbamate?
[4-(3-chloro-4-pyridinyl)-3-(5-formyl-2-pyridinyl)-2-methylbutan-2-yl] carbamate has a molecular weight of 347.80 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloro-4-pyridinyl)-3-(5-formyl-2-pyridinyl)-2-methylbutan-2-yl] carbamate is sourced from PubChem (CID 151748417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).