1-[(2S)-butan-2-yl]-3-[4-(ethylamino)-2-oxochromen-3-yl]urea

C16H21N3O3 — CID 35396976

IUPAC1-[(2S)-butan-2-yl]-3-[4-(ethylamino)-2-oxochromen-3-yl]urea
SMILESCCNc1c(NC(=O)N[C@@H](C)CC)c(=O)oc2ccccc12
InChIInChI=1S/C16H21N3O3/c1-4-10(3)18-16(21)19-14-13(17-5-2)11-8-6-7-9-12(11)22-15(14)20/h6-10,17H,4-5H2,1-3H3,(H2,18,19,21)/t10-/m0/s1
InChIKeyLHZIGWDDVSAADI-JTQLQIEISA-N
MW303.36 g/mol
LogP3.14
Rot. Bonds5

About 1-[(2S)-butan-2-yl]-3-[4-(ethylamino)-2-oxochromen-3-yl]urea

1-[(2S)-butan-2-yl]-3-[4-(ethylamino)-2-oxochromen-3-yl]urea (PubChem CID 35396976) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-3-[4-(ethylamino)-2-oxochromen-3-yl]urea.

Molecular Properties

Compound Name1-[(2S)-butan-2-yl]-3-[4-(ethylamino)-2-oxochromen-3-yl]urea
PubChem CID35396976
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-[(2S)-butan-2-yl]-3-[4-(ethylamino)-2-oxochromen-3-yl]urea
SMILESCCNc1c(NC(=O)N[C@@H](C)CC)c(=O)oc2ccccc12
InChIInChI=1S/C16H21N3O3/c1-4-10(3)18-16(21)19-14-13(17-5-2)11-8-6-7-9-12(11)22-15(14)20/h6-10,17H,4-5H2,1-3H3,(H2,18,19,21)/t10-/m0/s1
InChIKeyLHZIGWDDVSAADI-JTQLQIEISA-N
XLogP3.14
TPSA83.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(ethylamino)-2-oxochromen-3-yl]-3-propan-2-ylurea
CID 6471934
1-butan-2-yl-3-[4-(methylamino)-2-oxochromen-3-yl]urea
CID 50762048
1-[(2S)-butan-2-yl]-3-[4-(cyclopentylamino)-2-oxochromen-3-yl]urea
CID 98274767
1-benzyl-3-[4-(ethylamino)-2-oxochromen-3-yl]urea
CID 50762055
1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(oxolan-2-ylmethyl)urea
CID 50762128
1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(3-methylsulfanylphenyl)urea
CID 35396970
N-[4-(ethylamino)-2-oxochromen-3-yl]-2-methoxybenzamide
CID 22432408
1-[4-(ethylamino)-2-oxochromen-3-yl]-3-(4-methyl-2-nitrophenyl)urea
CID 35396955
N-[4-(ethylamino)-2-oxochromen-3-yl]-2-(2-methylphenoxy)acetamide
CID 22433885
1-[4-(methylamino)-2-oxochromen-3-yl]-3-propylurea
CID 6471719
1-(4-chlorophenyl)-3-[2-oxo-4-(propylamino)chromen-3-yl]urea
CID 35397184
3-amino-4-[[(2R)-butan-2-yl]amino]chromen-2-one
CID 687355

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-3-[4-(ethylamino)-2-oxochromen-3-yl]urea?
The IUPAC name of 1-[(2S)-butan-2-yl]-3-[4-(ethylamino)-2-oxochromen-3-yl]urea (CID 35396976) is 1-[(2S)-butan-2-yl]-3-[4-(ethylamino)-2-oxochromen-3-yl]urea.
What is the SMILES notation for 1-[(2S)-butan-2-yl]-3-[4-(ethylamino)-2-oxochromen-3-yl]urea?
The canonical SMILES for 1-[(2S)-butan-2-yl]-3-[4-(ethylamino)-2-oxochromen-3-yl]urea is CCNc1c(NC(=O)N[C@@H](C)CC)c(=O)oc2ccccc12.
What is the InChIKey of 1-[(2S)-butan-2-yl]-3-[4-(ethylamino)-2-oxochromen-3-yl]urea?
The InChIKey is LHZIGWDDVSAADI-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21N3O3/c1-4-10(3)18-16(21)19-14-13(17-5-2)11-8-6-7-9-12(11)22-15(14)20/h6-10,17H,4-5H2,1-3H3,(H2,18,19,21)/t10-/m0/s1.
What are the key properties of 1-[(2S)-butan-2-yl]-3-[4-(ethylamino)-2-oxochromen-3-yl]urea?
1-[(2S)-butan-2-yl]-3-[4-(ethylamino)-2-oxochromen-3-yl]urea has a molecular weight of 303.36 g/mol, XLogP of 3.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-butan-2-yl]-3-[4-(ethylamino)-2-oxochromen-3-yl]urea is sourced from PubChem (CID 35396976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).