1-methyl-3-[3-(pyridin-3-ylamino)propyl]-1-(1-pyridin-4-ylethyl)urea

C17H23N5O — CID 122569143

IUPAC1-methyl-3-[3-(pyridin-3-ylamino)propyl]-1-(1-pyridin-4-ylethyl)urea
SMILESCC(c1ccncc1)N(C)C(=O)NCCCNc1cccnc1
InChIInChI=1S/C17H23N5O/c1-14(15-6-11-18-12-7-15)22(2)17(23)21-10-4-9-20-16-5-3-8-19-13-16/h3,5-8,11-14,20H,4,9-10H2,1-2H3,(H,21,23)
InChIKeyFURDREGQUFBJAA-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.68
Rot. Bonds7

About 1-methyl-3-[3-(pyridin-3-ylamino)propyl]-1-(1-pyridin-4-ylethyl)urea

1-methyl-3-[3-(pyridin-3-ylamino)propyl]-1-(1-pyridin-4-ylethyl)urea (PubChem CID 122569143) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-methyl-3-[3-(pyridin-3-ylamino)propyl]-1-(1-pyridin-4-ylethyl)urea.

Molecular Properties

Compound Name1-methyl-3-[3-(pyridin-3-ylamino)propyl]-1-(1-pyridin-4-ylethyl)urea
PubChem CID122569143
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC Name1-methyl-3-[3-(pyridin-3-ylamino)propyl]-1-(1-pyridin-4-ylethyl)urea
SMILESCC(c1ccncc1)N(C)C(=O)NCCCNc1cccnc1
InChIInChI=1S/C17H23N5O/c1-14(15-6-11-18-12-7-15)22(2)17(23)21-10-4-9-20-16-5-3-8-19-13-16/h3,5-8,11-14,20H,4,9-10H2,1-2H3,(H,21,23)
InChIKeyFURDREGQUFBJAA-UHFFFAOYSA-N
XLogP2.68
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.68
H-Bond Donors ≤ 52
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 1-methyl-3-[3-(pyridin-3-ylamino)propyl]-1-(1-pyridin-4-ylethyl)urea?
The IUPAC name of 1-methyl-3-[3-(pyridin-3-ylamino)propyl]-1-(1-pyridin-4-ylethyl)urea (CID 122569143) is 1-methyl-3-[3-(pyridin-3-ylamino)propyl]-1-(1-pyridin-4-ylethyl)urea.
What is the SMILES notation for 1-methyl-3-[3-(pyridin-3-ylamino)propyl]-1-(1-pyridin-4-ylethyl)urea?
The canonical SMILES for 1-methyl-3-[3-(pyridin-3-ylamino)propyl]-1-(1-pyridin-4-ylethyl)urea is CC(c1ccncc1)N(C)C(=O)NCCCNc1cccnc1.
What is the InChIKey of 1-methyl-3-[3-(pyridin-3-ylamino)propyl]-1-(1-pyridin-4-ylethyl)urea?
The InChIKey is FURDREGQUFBJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-14(15-6-11-18-12-7-15)22(2)17(23)21-10-4-9-20-16-5-3-8-19-13-16/h3,5-8,11-14,20H,4,9-10H2,1-2H3,(H,21,23).
What are the key properties of 1-methyl-3-[3-(pyridin-3-ylamino)propyl]-1-(1-pyridin-4-ylethyl)urea?
1-methyl-3-[3-(pyridin-3-ylamino)propyl]-1-(1-pyridin-4-ylethyl)urea has a molecular weight of 313.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-(pyridin-3-ylamino)propyl]-1-(1-pyridin-4-ylethyl)urea is sourced from PubChem (CID 122569143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).