1-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(1S)-1-phenylethyl]urea

C22H29N3O3 — CID 71462874

IUPAC1-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(1S)-1-phenylethyl]urea
SMILESCOc1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1OCCN1CCCC1
InChIInChI=1S/C22H29N3O3/c1-17(18-8-4-3-5-9-18)23-22(26)24-19-10-11-20(27-2)21(16-19)28-15-14-25-12-6-7-13-25/h3-5,8-11,16-17H,6-7,12-15H2,1-2H3,(H2,23,24,26)/t17-/m0/s1
InChIKeyWADHEHWWXANNCU-KRWDZBQOSA-N
MW383.49 g/mol
LogP4.05
Rot. Bonds8

About 1-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(1S)-1-phenylethyl]urea

1-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(1S)-1-phenylethyl]urea (PubChem CID 71462874) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is 1-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(1S)-1-phenylethyl]urea.

Molecular Properties

Compound Name1-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(1S)-1-phenylethyl]urea
PubChem CID71462874
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Name1-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(1S)-1-phenylethyl]urea
SMILESCOc1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1OCCN1CCCC1
InChIInChI=1S/C22H29N3O3/c1-17(18-8-4-3-5-9-18)23-22(26)24-19-10-11-20(27-2)21(16-19)28-15-14-25-12-6-7-13-25/h3-5,8-11,16-17H,6-7,12-15H2,1-2H3,(H2,23,24,26)/t17-/m0/s1
InChIKeyWADHEHWWXANNCU-KRWDZBQOSA-N
XLogP4.05
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(1S)-1-phenylethyl]urea?
The IUPAC name of 1-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(1S)-1-phenylethyl]urea (CID 71462874) is 1-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(1S)-1-phenylethyl]urea.
What is the SMILES notation for 1-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(1S)-1-phenylethyl]urea?
The canonical SMILES for 1-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(1S)-1-phenylethyl]urea is COc1ccc(NC(=O)N[C@@H](C)c2ccccc2)cc1OCCN1CCCC1.
What is the InChIKey of 1-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(1S)-1-phenylethyl]urea?
The InChIKey is WADHEHWWXANNCU-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-17(18-8-4-3-5-9-18)23-22(26)24-19-10-11-20(27-2)21(16-19)28-15-14-25-12-6-7-13-25/h3-5,8-11,16-17H,6-7,12-15H2,1-2H3,(H2,23,24,26)/t17-/m0/s1.
What are the key properties of 1-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(1S)-1-phenylethyl]urea?
1-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(1S)-1-phenylethyl]urea has a molecular weight of 383.49 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methoxy-3-(2-pyrrolidin-1-ylethoxy)phenyl]-3-[(1S)-1-phenylethyl]urea is sourced from PubChem (CID 71462874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).