1-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-4-(propylamino)chromen-3-yl]urea

C18H23N3O4 — CID 40639404

IUPAC1-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
SMILESCCCNc1c(NC(=O)NC[C@@H]2CCCO2)c(=O)oc2ccccc12
InChIInChI=1S/C18H23N3O4/c1-2-9-19-15-13-7-3-4-8-14(13)25-17(22)16(15)21-18(23)20-11-12-6-5-10-24-12/h3-4,7-8,12,19H,2,5-6,9-11H2,1H3,(H2,20,21,23)/t12-/m0/s1
InChIKeyCEKANMAJCHHNQR-LBPRGKRZSA-N
MW345.40 g/mol
LogP2.92
Rot. Bonds6

About 1-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-4-(propylamino)chromen-3-yl]urea

1-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-4-(propylamino)chromen-3-yl]urea (PubChem CID 40639404) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-4-(propylamino)chromen-3-yl]urea.

Molecular Properties

Compound Name1-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
PubChem CID40639404
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name1-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
SMILESCCCNc1c(NC(=O)NC[C@@H]2CCCO2)c(=O)oc2ccccc12
InChIInChI=1S/C18H23N3O4/c1-2-9-19-15-13-7-3-4-8-14(13)25-17(22)16(15)21-18(23)20-11-12-6-5-10-24-12/h3-4,7-8,12,19H,2,5-6,9-11H2,1H3,(H2,20,21,23)/t12-/m0/s1
InChIKeyCEKANMAJCHHNQR-LBPRGKRZSA-N
XLogP2.92
TPSA92.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-4-(propylamino)chromen-3-yl]urea?
The IUPAC name of 1-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-4-(propylamino)chromen-3-yl]urea (CID 40639404) is 1-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-4-(propylamino)chromen-3-yl]urea.
What is the SMILES notation for 1-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-4-(propylamino)chromen-3-yl]urea?
The canonical SMILES for 1-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-4-(propylamino)chromen-3-yl]urea is CCCNc1c(NC(=O)NC[C@@H]2CCCO2)c(=O)oc2ccccc12.
What is the InChIKey of 1-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-4-(propylamino)chromen-3-yl]urea?
The InChIKey is CEKANMAJCHHNQR-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-2-9-19-15-13-7-3-4-8-14(13)25-17(22)16(15)21-18(23)20-11-12-6-5-10-24-12/h3-4,7-8,12,19H,2,5-6,9-11H2,1H3,(H2,20,21,23)/t12-/m0/s1.
What are the key properties of 1-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-4-(propylamino)chromen-3-yl]urea?
1-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-4-(propylamino)chromen-3-yl]urea has a molecular weight of 345.40 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-oxolan-2-yl]methyl]-3-[2-oxo-4-(propylamino)chromen-3-yl]urea is sourced from PubChem (CID 40639404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).