1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]urea

C20H23ClN2O2 — CID 100690269

IUPAC1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]urea
SMILESCCC1(CC)C[C@H](NC(=O)Nc2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C20H23ClN2O2/c1-3-20(4-2)13-17(16-7-5-6-8-18(16)25-20)23-19(24)22-15-11-9-14(21)10-12-15/h5-12,17H,3-4,13H2,1-2H3,(H2,22,23,24)/t17-/m0/s1
InChIKeyJFMAWOZMKRJORE-KRWDZBQOSA-N
MW358.87 g/mol
LogP5.54
Rot. Bonds4

About 1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]urea

1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]urea (PubChem CID 100690269) has the molecular formula C20H23ClN2O2 and a molecular weight of 358.87 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]urea
PubChem CID100690269
Molecular FormulaC20H23ClN2O2
Molecular Weight358.87 g/mol
Exact Mass358.14
IUPAC Name1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]urea
SMILESCCC1(CC)C[C@H](NC(=O)Nc2ccc(Cl)cc2)c2ccccc2O1
InChIInChI=1S/C20H23ClN2O2/c1-3-20(4-2)13-17(16-7-5-6-8-18(16)25-20)23-19(24)22-15-11-9-14(21)10-12-15/h5-12,17H,3-4,13H2,1-2H3,(H2,22,23,24)/t17-/m0/s1
InChIKeyJFMAWOZMKRJORE-KRWDZBQOSA-N
XLogP5.54
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.87
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100642276
1-(4-chlorophenyl)-3-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea
CID 94052781
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)propanamide
CID 133160348
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]cyclopropanecarboxamide
CID 100609810
1-[(4-chlorophenyl)methyl]-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)piperidine-4-carboxamide
CID 133187450
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
CID 125054372
2-chloro-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-5-(methanesulfonamido)benzamide
CID 100528225
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)cyclohexanecarboxamide
CID 133256868
5-bromo-2-chloro-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]benzamide
CID 100537655
(2S)-1-(4-chlorophenyl)sulfonyl-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]pyrrolidine-2-carboxamide
CID 100760698
4-chloro-N-[5-[(2,2-diethyl-3,4-dihydrochromen-4-yl)sulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133200254
2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)-N-(2,2-diethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133235503

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]urea (CID 100690269) is 1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]urea is CCC1(CC)C[C@H](NC(=O)Nc2ccc(Cl)cc2)c2ccccc2O1.
What is the InChIKey of 1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]urea?
The InChIKey is JFMAWOZMKRJORE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23ClN2O2/c1-3-20(4-2)13-17(16-7-5-6-8-18(16)25-20)23-19(24)22-15-11-9-14(21)10-12-15/h5-12,17H,3-4,13H2,1-2H3,(H2,22,23,24)/t17-/m0/s1.
What are the key properties of 1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]urea?
1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]urea has a molecular weight of 358.87 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]urea is sourced from PubChem (CID 100690269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).