1-[3-(3-chloro-2-pyridinyl)propyl]-3-(N'-cyclopent-3-en-1-ylcarbamimidoyl)urea

C15H20ClN5O — CID 57240940

IUPAC1-[3-(3-chloro-2-pyridinyl)propyl]-3-(N'-cyclopent-3-en-1-ylcarbamimidoyl)urea
SMILESN/C(=N\C1CC=CC1)NC(=O)NCCCc1ncccc1Cl
InChIInChI=1S/C15H20ClN5O/c16-12-7-3-9-18-13(12)8-4-10-19-15(22)21-14(17)20-11-5-1-2-6-11/h1-3,7,9,11H,4-6,8,10H2,(H4,17,19,20,21,22)
InChIKeyIMQATIVOARFEPL-UHFFFAOYSA-N
MW321.81 g/mol
LogP2.00
Rot. Bonds5

About 1-[3-(3-chloro-2-pyridinyl)propyl]-3-(N'-cyclopent-3-en-1-ylcarbamimidoyl)urea

1-[3-(3-chloro-2-pyridinyl)propyl]-3-(N'-cyclopent-3-en-1-ylcarbamimidoyl)urea (PubChem CID 57240940) has the molecular formula C15H20ClN5O and a molecular weight of 321.81 g/mol. Its IUPAC name is 1-[3-(3-chloro-2-pyridinyl)propyl]-3-(N'-cyclopent-3-en-1-ylcarbamimidoyl)urea.

Molecular Properties

Compound Name1-[3-(3-chloro-2-pyridinyl)propyl]-3-(N'-cyclopent-3-en-1-ylcarbamimidoyl)urea
PubChem CID57240940
Molecular FormulaC15H20ClN5O
Molecular Weight321.81 g/mol
Exact Mass321.14
IUPAC Name1-[3-(3-chloro-2-pyridinyl)propyl]-3-(N'-cyclopent-3-en-1-ylcarbamimidoyl)urea
SMILESN/C(=N\C1CC=CC1)NC(=O)NCCCc1ncccc1Cl
InChIInChI=1S/C15H20ClN5O/c16-12-7-3-9-18-13(12)8-4-10-19-15(22)21-14(17)20-11-5-1-2-6-11/h1-3,7,9,11H,4-6,8,10H2,(H4,17,19,20,21,22)
InChIKeyIMQATIVOARFEPL-UHFFFAOYSA-N
XLogP2.00
TPSA92.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.81
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[amino(dimethylamino)methylidene]-3-[2-(3-chloro-2-pyridinyl)ethyl]urea
CID 57137940
3-[4-(3-chloro-2-pyridinyl)butylamino]-3-(methylamino)-2-nitroprop-2-enenitrile
CID 70618891
1-[amino(piperidin-1-yl)methylidene]-3-[3-(3-methyl-2-pyridinyl)propyl]urea
CID 57004578
4-[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]butanoic acid
CID 122016399
2-(3-chloro-2-pyridinyl)acetic acid;hydrochloride
CID 68723222
4-(3-chloro-2-pyridinyl)-N-[(E)-1-methylsulfanyl-2-nitroethenyl]butan-1-amine
CID 21388312
lithium 2-(3-chloro-2-pyridinyl)acetate
CID 133054150
2-chloro-6-(cyclopropylmethoxy)-N-(3-pyridin-3-ylpropyl)benzamide
CID 166280135
N-[3-(4-pyridin-2-yl-1,3-thiazol-2-yl)propyl]cyclopent-3-ene-1-carboxamide
CID 126829364
N-[3-[[amino-(2-pyridin-2-ylethylamino)methylidene]amino]propyl]cyclobutanecarboxamide
CID 111752286
1-(3-chloro-2-pyridinyl)-3-propylurea
CID 103886211
4-[[3-(3-methyl-2-pyridinyl)propylcarbamoylamino]methyl]benzoic acid
CID 122016401

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-chloro-2-pyridinyl)propyl]-3-(N'-cyclopent-3-en-1-ylcarbamimidoyl)urea?
The IUPAC name of 1-[3-(3-chloro-2-pyridinyl)propyl]-3-(N'-cyclopent-3-en-1-ylcarbamimidoyl)urea (CID 57240940) is 1-[3-(3-chloro-2-pyridinyl)propyl]-3-(N'-cyclopent-3-en-1-ylcarbamimidoyl)urea.
What is the SMILES notation for 1-[3-(3-chloro-2-pyridinyl)propyl]-3-(N'-cyclopent-3-en-1-ylcarbamimidoyl)urea?
The canonical SMILES for 1-[3-(3-chloro-2-pyridinyl)propyl]-3-(N'-cyclopent-3-en-1-ylcarbamimidoyl)urea is N/C(=N\C1CC=CC1)NC(=O)NCCCc1ncccc1Cl.
What is the InChIKey of 1-[3-(3-chloro-2-pyridinyl)propyl]-3-(N'-cyclopent-3-en-1-ylcarbamimidoyl)urea?
The InChIKey is IMQATIVOARFEPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN5O/c16-12-7-3-9-18-13(12)8-4-10-19-15(22)21-14(17)20-11-5-1-2-6-11/h1-3,7,9,11H,4-6,8,10H2,(H4,17,19,20,21,22).
What are the key properties of 1-[3-(3-chloro-2-pyridinyl)propyl]-3-(N'-cyclopent-3-en-1-ylcarbamimidoyl)urea?
1-[3-(3-chloro-2-pyridinyl)propyl]-3-(N'-cyclopent-3-en-1-ylcarbamimidoyl)urea has a molecular weight of 321.81 g/mol, XLogP of 2.00, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-chloro-2-pyridinyl)propyl]-3-(N'-cyclopent-3-en-1-ylcarbamimidoyl)urea is sourced from PubChem (CID 57240940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).