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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Related Compounds

N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-4-methylazepane-1-carboxamide
CID 71883141
4-cyclopentyl-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]piperazine-1-carboxamide
CID 55808870
4-benzyl-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]piperazine-1-carboxamide
CID 52657963
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-2,2-dimethylmorpholine-4-carboxamide
CID 87007350
3,5-dichloro-N-[(1-methylpyrrolidin-3-yl)methyl]pyridin-2-amine
CID 60855947
N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-N'-methylpyrrolidine-1-carboximidamide
CID 119114518
2-cyclohexyloxy-N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]acetamide
CID 87018159
3-(hydroxymethyl)-N-propylpyrrolidine-1-carboxamide
CID 62371161
N-cycloheptyl-N'-(3,5-dichloro-2-pyridinyl)ethane-1,2-diamine
CID 115306764
[1-[[5-chloro-6-(propylamino)-3-pyridinyl]sulfonyl]pyrrolidin-3-yl]methanol
CID 115966945
N-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111440705
tert-butyl N-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]carbamate
CID 115697235

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).