1-[4-methoxy-3-(3-methylbutoxy)phenyl]-3-[(1S)-1-phenylethyl]urea

C21H28N2O3 — CID 71459464

IUPAC1-[4-methoxy-3-(3-methylbutoxy)phenyl]-3-[(1S)-1-phenylethyl]urea
SMILESCOc1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1OCCC(C)C
InChIInChI=1S/C21H28N2O3/c1-15(2)12-13-26-20-14-18(10-11-19(20)25-4)23-21(24)22-16(3)17-8-6-5-7-9-17/h5-11,14-16H,12-13H2,1-4H3,(H2,22,23,24)/t16-/m0/s1
InChIKeyGDSHMFNKQUXXAX-INIZCTEOSA-N
MW356.47 g/mol
LogP5.00
Rot. Bonds8

About 1-[4-methoxy-3-(3-methylbutoxy)phenyl]-3-[(1S)-1-phenylethyl]urea

1-[4-methoxy-3-(3-methylbutoxy)phenyl]-3-[(1S)-1-phenylethyl]urea (PubChem CID 71459464) has the molecular formula C21H28N2O3 and a molecular weight of 356.47 g/mol. Its IUPAC name is 1-[4-methoxy-3-(3-methylbutoxy)phenyl]-3-[(1S)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[4-methoxy-3-(3-methylbutoxy)phenyl]-3-[(1S)-1-phenylethyl]urea
PubChem CID71459464
Molecular FormulaC21H28N2O3
Molecular Weight356.47 g/mol
Exact Mass356.21
IUPAC Name1-[4-methoxy-3-(3-methylbutoxy)phenyl]-3-[(1S)-1-phenylethyl]urea
SMILESCOc1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1OCCC(C)C
InChIInChI=1S/C21H28N2O3/c1-15(2)12-13-26-20-14-18(10-11-19(20)25-4)23-21(24)22-16(3)17-8-6-5-7-9-17/h5-11,14-16H,12-13H2,1-4H3,(H2,22,23,24)/t16-/m0/s1
InChIKeyGDSHMFNKQUXXAX-INIZCTEOSA-N
XLogP5.00
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(3-methylbutoxy)phenyl]-3-[(1S)-1-phenylethyl]urea?
The IUPAC name of 1-[4-methoxy-3-(3-methylbutoxy)phenyl]-3-[(1S)-1-phenylethyl]urea (CID 71459464) is 1-[4-methoxy-3-(3-methylbutoxy)phenyl]-3-[(1S)-1-phenylethyl]urea.
What is the SMILES notation for 1-[4-methoxy-3-(3-methylbutoxy)phenyl]-3-[(1S)-1-phenylethyl]urea?
The canonical SMILES for 1-[4-methoxy-3-(3-methylbutoxy)phenyl]-3-[(1S)-1-phenylethyl]urea is COc1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1OCCC(C)C.
What is the InChIKey of 1-[4-methoxy-3-(3-methylbutoxy)phenyl]-3-[(1S)-1-phenylethyl]urea?
The InChIKey is GDSHMFNKQUXXAX-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N2O3/c1-15(2)12-13-26-20-14-18(10-11-19(20)25-4)23-21(24)22-16(3)17-8-6-5-7-9-17/h5-11,14-16H,12-13H2,1-4H3,(H2,22,23,24)/t16-/m0/s1.
What are the key properties of 1-[4-methoxy-3-(3-methylbutoxy)phenyl]-3-[(1S)-1-phenylethyl]urea?
1-[4-methoxy-3-(3-methylbutoxy)phenyl]-3-[(1S)-1-phenylethyl]urea has a molecular weight of 356.47 g/mol, XLogP of 5.00, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(3-methylbutoxy)phenyl]-3-[(1S)-1-phenylethyl]urea is sourced from PubChem (CID 71459464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).