1-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3,6-dihydro-2H-pyran-5-ylmethyl)urea

C19H25N3O2 — CID 125143000

IUPAC1-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3,6-dihydro-2H-pyran-5-ylmethyl)urea
SMILESO=C(NCC1=CCCOC1)Nc1ccccc1N1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H25N3O2/c23-19(20-11-15-4-3-9-24-13-15)21-17-5-1-2-6-18(17)22-12-14-7-8-16(22)10-14/h1-2,4-6,14,16H,3,7-13H2,(H2,20,21,23)/t14-,16-/m0/s1
InChIKeyJDYNPLGSUQTAGA-HOCLYGCPSA-N
MW327.43 g/mol
LogP3.14
Rot. Bonds4

About 1-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3,6-dihydro-2H-pyran-5-ylmethyl)urea

1-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3,6-dihydro-2H-pyran-5-ylmethyl)urea (PubChem CID 125143000) has the molecular formula C19H25N3O2 and a molecular weight of 327.43 g/mol. Its IUPAC name is 1-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3,6-dihydro-2H-pyran-5-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3,6-dihydro-2H-pyran-5-ylmethyl)urea
PubChem CID125143000
Molecular FormulaC19H25N3O2
Molecular Weight327.43 g/mol
Exact Mass327.19
IUPAC Name1-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3,6-dihydro-2H-pyran-5-ylmethyl)urea
SMILESO=C(NCC1=CCCOC1)Nc1ccccc1N1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C19H25N3O2/c23-19(20-11-15-4-3-9-24-13-15)21-17-5-1-2-6-18(17)22-12-14-7-8-16(22)10-14/h1-2,4-6,14,16H,3,7-13H2,(H2,20,21,23)/t14-,16-/m0/s1
InChIKeyJDYNPLGSUQTAGA-HOCLYGCPSA-N
XLogP3.14
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3,6-dihydro-2H-pyran-5-ylmethyl)urea?
The IUPAC name of 1-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3,6-dihydro-2H-pyran-5-ylmethyl)urea (CID 125143000) is 1-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3,6-dihydro-2H-pyran-5-ylmethyl)urea.
What is the SMILES notation for 1-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3,6-dihydro-2H-pyran-5-ylmethyl)urea?
The canonical SMILES for 1-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3,6-dihydro-2H-pyran-5-ylmethyl)urea is O=C(NCC1=CCCOC1)Nc1ccccc1N1C[C@H]2CC[C@H]1C2.
What is the InChIKey of 1-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3,6-dihydro-2H-pyran-5-ylmethyl)urea?
The InChIKey is JDYNPLGSUQTAGA-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H25N3O2/c23-19(20-11-15-4-3-9-24-13-15)21-17-5-1-2-6-18(17)22-12-14-7-8-16(22)10-14/h1-2,4-6,14,16H,3,7-13H2,(H2,20,21,23)/t14-,16-/m0/s1.
What are the key properties of 1-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3,6-dihydro-2H-pyran-5-ylmethyl)urea?
1-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3,6-dihydro-2H-pyran-5-ylmethyl)urea has a molecular weight of 327.43 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]phenyl]-3-(3,6-dihydro-2H-pyran-5-ylmethyl)urea is sourced from PubChem (CID 125143000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).