1-carbamimidoyl-3-prop-2-enyl-1-(3-pyridin-4-ylpropyl)urea

C13H19N5O — CID 57053090

IUPAC1-carbamimidoyl-3-prop-2-enyl-1-(3-pyridin-4-ylpropyl)urea
SMILES[H]/N=C(\N)N(CCCc1ccncc1)C(=O)NCC=C
InChIInChI=1S/C13H19N5O/c1-2-7-17-13(19)18(12(14)15)10-3-4-11-5-8-16-9-6-11/h2,5-6,8-9H,1,3-4,7,10H2,(H3,14,15)(H,17,19)
InChIKeyIFGWKPVWDXSVSV-UHFFFAOYSA-N
MW261.33 g/mol
LogP1.11
Rot. Bonds6

About 1-carbamimidoyl-3-prop-2-enyl-1-(3-pyridin-4-ylpropyl)urea

1-carbamimidoyl-3-prop-2-enyl-1-(3-pyridin-4-ylpropyl)urea (PubChem CID 57053090) has the molecular formula C13H19N5O and a molecular weight of 261.33 g/mol. Its IUPAC name is 1-carbamimidoyl-3-prop-2-enyl-1-(3-pyridin-4-ylpropyl)urea.

Molecular Properties

Compound Name1-carbamimidoyl-3-prop-2-enyl-1-(3-pyridin-4-ylpropyl)urea
PubChem CID57053090
Molecular FormulaC13H19N5O
Molecular Weight261.33 g/mol
Exact Mass261.16
IUPAC Name1-carbamimidoyl-3-prop-2-enyl-1-(3-pyridin-4-ylpropyl)urea
SMILES[H]/N=C(\N)N(CCCc1ccncc1)C(=O)NCC=C
InChIInChI=1S/C13H19N5O/c1-2-7-17-13(19)18(12(14)15)10-3-4-11-5-8-16-9-6-11/h2,5-6,8-9H,1,3-4,7,10H2,(H3,14,15)(H,17,19)
InChIKeyIFGWKPVWDXSVSV-UHFFFAOYSA-N
XLogP1.11
TPSA95.10 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of 1-carbamimidoyl-3-prop-2-enyl-1-(3-pyridin-4-ylpropyl)urea?
The IUPAC name of 1-carbamimidoyl-3-prop-2-enyl-1-(3-pyridin-4-ylpropyl)urea (CID 57053090) is 1-carbamimidoyl-3-prop-2-enyl-1-(3-pyridin-4-ylpropyl)urea.
What is the SMILES notation for 1-carbamimidoyl-3-prop-2-enyl-1-(3-pyridin-4-ylpropyl)urea?
The canonical SMILES for 1-carbamimidoyl-3-prop-2-enyl-1-(3-pyridin-4-ylpropyl)urea is [H]/N=C(\N)N(CCCc1ccncc1)C(=O)NCC=C.
What is the InChIKey of 1-carbamimidoyl-3-prop-2-enyl-1-(3-pyridin-4-ylpropyl)urea?
The InChIKey is IFGWKPVWDXSVSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O/c1-2-7-17-13(19)18(12(14)15)10-3-4-11-5-8-16-9-6-11/h2,5-6,8-9H,1,3-4,7,10H2,(H3,14,15)(H,17,19).
What are the key properties of 1-carbamimidoyl-3-prop-2-enyl-1-(3-pyridin-4-ylpropyl)urea?
1-carbamimidoyl-3-prop-2-enyl-1-(3-pyridin-4-ylpropyl)urea has a molecular weight of 261.33 g/mol, XLogP of 1.11, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbamimidoyl-3-prop-2-enyl-1-(3-pyridin-4-ylpropyl)urea is sourced from PubChem (CID 57053090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).