ethyl N-(6-chloro-2-pyridinyl)-N-[3-(dimethylamino)propyl]carbamate

C13H20ClN3O2 — CID 110176773

IUPACethyl N-(6-chloro-2-pyridinyl)-N-[3-(dimethylamino)propyl]carbamate
SMILESCCOC(=O)N(CCCN(C)C)c1cccc(Cl)n1
InChIInChI=1S/C13H20ClN3O2/c1-4-19-13(18)17(10-6-9-16(2)3)12-8-5-7-11(14)15-12/h5,7-8H,4,6,9-10H2,1-3H3
InChIKeyMPJXZBODHQEYFY-UHFFFAOYSA-N
MW285.78 g/mol
LogP2.65
Rot. Bonds6

About ethyl N-(6-chloro-2-pyridinyl)-N-[3-(dimethylamino)propyl]carbamate

ethyl N-(6-chloro-2-pyridinyl)-N-[3-(dimethylamino)propyl]carbamate (PubChem CID 110176773) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.78 g/mol. Its IUPAC name is ethyl N-(6-chloro-2-pyridinyl)-N-[3-(dimethylamino)propyl]carbamate.

Molecular Properties

Compound Nameethyl N-(6-chloro-2-pyridinyl)-N-[3-(dimethylamino)propyl]carbamate
PubChem CID110176773
Molecular FormulaC13H20ClN3O2
Molecular Weight285.78 g/mol
Exact Mass285.12
IUPAC Nameethyl N-(6-chloro-2-pyridinyl)-N-[3-(dimethylamino)propyl]carbamate
SMILESCCOC(=O)N(CCCN(C)C)c1cccc(Cl)n1
InChIInChI=1S/C13H20ClN3O2/c1-4-19-13(18)17(10-6-9-16(2)3)12-8-5-7-11(14)15-12/h5,7-8H,4,6,9-10H2,1-3H3
InChIKeyMPJXZBODHQEYFY-UHFFFAOYSA-N
XLogP2.65
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(6-chloro-2-pyridinyl)-N-[3-(dimethylamino)propyl]carbamate?
The IUPAC name of ethyl N-(6-chloro-2-pyridinyl)-N-[3-(dimethylamino)propyl]carbamate (CID 110176773) is ethyl N-(6-chloro-2-pyridinyl)-N-[3-(dimethylamino)propyl]carbamate.
What is the SMILES notation for ethyl N-(6-chloro-2-pyridinyl)-N-[3-(dimethylamino)propyl]carbamate?
The canonical SMILES for ethyl N-(6-chloro-2-pyridinyl)-N-[3-(dimethylamino)propyl]carbamate is CCOC(=O)N(CCCN(C)C)c1cccc(Cl)n1.
What is the InChIKey of ethyl N-(6-chloro-2-pyridinyl)-N-[3-(dimethylamino)propyl]carbamate?
The InChIKey is MPJXZBODHQEYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-4-19-13(18)17(10-6-9-16(2)3)12-8-5-7-11(14)15-12/h5,7-8H,4,6,9-10H2,1-3H3.
What are the key properties of ethyl N-(6-chloro-2-pyridinyl)-N-[3-(dimethylamino)propyl]carbamate?
ethyl N-(6-chloro-2-pyridinyl)-N-[3-(dimethylamino)propyl]carbamate has a molecular weight of 285.78 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(6-chloro-2-pyridinyl)-N-[3-(dimethylamino)propyl]carbamate is sourced from PubChem (CID 110176773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).