1-[(E)-(3-chloro-4-pyridinyl)methylideneamino]-1-(cyclobutylmethyl)-3-(4-fluorophenyl)urea

C18H18ClFN4O — CID 143580665

IUPAC1-[(E)-(3-chloro-4-pyridinyl)methylideneamino]-1-(cyclobutylmethyl)-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)N(CC1CCC1)/N=C/c1ccncc1Cl
InChIInChI=1S/C18H18ClFN4O/c19-17-11-21-9-8-14(17)10-22-24(12-13-2-1-3-13)18(25)23-16-6-4-15(20)5-7-16/h4-11,13H,1-3,12H2,(H,23,25)/b22-10+
InChIKeySEUZTAMVOQEKNR-LSHDLFTRSA-N
MW360.82 g/mol
LogP4.54
Rot. Bonds5

About 1-[(E)-(3-chloro-4-pyridinyl)methylideneamino]-1-(cyclobutylmethyl)-3-(4-fluorophenyl)urea

1-[(E)-(3-chloro-4-pyridinyl)methylideneamino]-1-(cyclobutylmethyl)-3-(4-fluorophenyl)urea (PubChem CID 143580665) has the molecular formula C18H18ClFN4O and a molecular weight of 360.82 g/mol. Its IUPAC name is 1-[(E)-(3-chloro-4-pyridinyl)methylideneamino]-1-(cyclobutylmethyl)-3-(4-fluorophenyl)urea.

Molecular Properties

Compound Name1-[(E)-(3-chloro-4-pyridinyl)methylideneamino]-1-(cyclobutylmethyl)-3-(4-fluorophenyl)urea
PubChem CID143580665
Molecular FormulaC18H18ClFN4O
Molecular Weight360.82 g/mol
Exact Mass360.12
IUPAC Name1-[(E)-(3-chloro-4-pyridinyl)methylideneamino]-1-(cyclobutylmethyl)-3-(4-fluorophenyl)urea
SMILESO=C(Nc1ccc(F)cc1)N(CC1CCC1)/N=C/c1ccncc1Cl
InChIInChI=1S/C18H18ClFN4O/c19-17-11-21-9-8-14(17)10-22-24(12-13-2-1-3-13)18(25)23-16-6-4-15(20)5-7-16/h4-11,13H,1-3,12H2,(H,23,25)/b22-10+
InChIKeySEUZTAMVOQEKNR-LSHDLFTRSA-N
XLogP4.54
TPSA57.59 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-(3-chloro-4-pyridinyl)methylideneamino]-1-(cyclobutylmethyl)-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[(E)-(3-chloro-4-pyridinyl)methylideneamino]-1-(cyclobutylmethyl)-3-(4-fluorophenyl)urea (CID 143580665) is 1-[(E)-(3-chloro-4-pyridinyl)methylideneamino]-1-(cyclobutylmethyl)-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[(E)-(3-chloro-4-pyridinyl)methylideneamino]-1-(cyclobutylmethyl)-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[(E)-(3-chloro-4-pyridinyl)methylideneamino]-1-(cyclobutylmethyl)-3-(4-fluorophenyl)urea is O=C(Nc1ccc(F)cc1)N(CC1CCC1)/N=C/c1ccncc1Cl.
What is the InChIKey of 1-[(E)-(3-chloro-4-pyridinyl)methylideneamino]-1-(cyclobutylmethyl)-3-(4-fluorophenyl)urea?
The InChIKey is SEUZTAMVOQEKNR-LSHDLFTRSA-N. The full InChI is InChI=1S/C18H18ClFN4O/c19-17-11-21-9-8-14(17)10-22-24(12-13-2-1-3-13)18(25)23-16-6-4-15(20)5-7-16/h4-11,13H,1-3,12H2,(H,23,25)/b22-10+.
What are the key properties of 1-[(E)-(3-chloro-4-pyridinyl)methylideneamino]-1-(cyclobutylmethyl)-3-(4-fluorophenyl)urea?
1-[(E)-(3-chloro-4-pyridinyl)methylideneamino]-1-(cyclobutylmethyl)-3-(4-fluorophenyl)urea has a molecular weight of 360.82 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-(3-chloro-4-pyridinyl)methylideneamino]-1-(cyclobutylmethyl)-3-(4-fluorophenyl)urea is sourced from PubChem (CID 143580665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).