N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide

C13H18Cl2N4O2 — CID 111443706

IUPACN-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCCNc1ncc(Cl)cc1Cl)N1CCC(CO)C1
InChIInChI=1S/C13H18Cl2N4O2/c14-10-5-11(15)12(18-6-10)16-2-3-17-13(21)19-4-1-9(7-19)8-20/h5-6,9,20H,1-4,7-8H2,(H,16,18)(H,17,21)
InChIKeyTUYHEXCREJBRAF-UHFFFAOYSA-N
MW333.22 g/mol
LogP1.82
Rot. Bonds5

About N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide

N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide (PubChem CID 111443706) has the molecular formula C13H18Cl2N4O2 and a molecular weight of 333.22 g/mol. Its IUPAC name is N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
PubChem CID111443706
Molecular FormulaC13H18Cl2N4O2
Molecular Weight333.22 g/mol
Exact Mass332.08
IUPAC NameN-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
SMILESO=C(NCCNc1ncc(Cl)cc1Cl)N1CCC(CO)C1
InChIInChI=1S/C13H18Cl2N4O2/c14-10-5-11(15)12(18-6-10)16-2-3-17-13(21)19-4-1-9(7-19)8-20/h5-6,9,20H,1-4,7-8H2,(H,16,18)(H,17,21)
InChIKeyTUYHEXCREJBRAF-UHFFFAOYSA-N
XLogP1.82
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide (CID 111443706) is N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide is O=C(NCCNc1ncc(Cl)cc1Cl)N1CCC(CO)C1.
What is the InChIKey of N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
The InChIKey is TUYHEXCREJBRAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2N4O2/c14-10-5-11(15)12(18-6-10)16-2-3-17-13(21)19-4-1-9(7-19)8-20/h5-6,9,20H,1-4,7-8H2,(H,16,18)(H,17,21).
What are the key properties of N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide?
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide has a molecular weight of 333.22 g/mol, XLogP of 1.82, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 111443706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).