1-methyl-3-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]urea

C23H31N3O3 — CID 118473255

IUPAC1-methyl-3-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]urea
SMILESCNC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OC(C)C)cc3)C2)cc1
InChIInChI=1S/C23H31N3O3/c1-16(2)28-20-11-7-19(8-12-20)26-14-13-22(15-26)29-21-9-5-18(6-10-21)17(3)25-23(27)24-4/h5-12,16-17,22H,13-15H2,1-4H3,(H2,24,25,27)/t17-,22?/m0/s1
InChIKeyJTPNJZWYZSLJFR-LBOXEOMUSA-N
MW397.52 g/mol
LogP4.12
Rot. Bonds7

About 1-methyl-3-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]urea

1-methyl-3-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]urea (PubChem CID 118473255) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-methyl-3-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]urea.

Molecular Properties

Compound Name1-methyl-3-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]urea
PubChem CID118473255
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name1-methyl-3-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]urea
SMILESCNC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OC(C)C)cc3)C2)cc1
InChIInChI=1S/C23H31N3O3/c1-16(2)28-20-11-7-19(8-12-20)26-14-13-22(15-26)29-21-9-5-18(6-10-21)17(3)25-23(27)24-4/h5-12,16-17,22H,13-15H2,1-4H3,(H2,24,25,27)/t17-,22?/m0/s1
InChIKeyJTPNJZWYZSLJFR-LBOXEOMUSA-N
XLogP4.12
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]urea?
The IUPAC name of 1-methyl-3-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]urea (CID 118473255) is 1-methyl-3-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]urea.
What is the SMILES notation for 1-methyl-3-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]urea?
The canonical SMILES for 1-methyl-3-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]urea is CNC(=O)N[C@@H](C)c1ccc(OC2CCN(c3ccc(OC(C)C)cc3)C2)cc1.
What is the InChIKey of 1-methyl-3-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]urea?
The InChIKey is JTPNJZWYZSLJFR-LBOXEOMUSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-16(2)28-20-11-7-19(8-12-20)26-14-13-22(15-26)29-21-9-5-18(6-10-21)17(3)25-23(27)24-4/h5-12,16-17,22H,13-15H2,1-4H3,(H2,24,25,27)/t17-,22?/m0/s1.
What are the key properties of 1-methyl-3-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]urea?
1-methyl-3-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]urea has a molecular weight of 397.52 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(1S)-1-[4-[1-(4-propan-2-yloxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]urea is sourced from PubChem (CID 118473255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).