1-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea

C22H33N3O4 — CID 98723345

IUPAC1-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
SMILESO=C(NC[C@H]([C@@H]1CCOC1)N1CCCC1)Nc1ccc(OC[C@H]2CCCO2)cc1
InChIInChI=1S/C22H33N3O4/c26-22(23-14-21(17-9-13-27-15-17)25-10-1-2-11-25)24-18-5-7-19(8-6-18)29-16-20-4-3-12-28-20/h5-8,17,20-21H,1-4,9-16H2,(H2,23,24,26)/t17-,20-,21-/m1/s1
InChIKeySCHPEASEUGOUCZ-DUXKGJEZSA-N
MW403.52 g/mol
LogP2.87
Rot. Bonds8

About 1-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea

1-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea (PubChem CID 98723345) has the molecular formula C22H33N3O4 and a molecular weight of 403.52 g/mol. Its IUPAC name is 1-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea.

Molecular Properties

Compound Name1-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
PubChem CID98723345
Molecular FormulaC22H33N3O4
Molecular Weight403.52 g/mol
Exact Mass403.25
IUPAC Name1-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
SMILESO=C(NC[C@H]([C@@H]1CCOC1)N1CCCC1)Nc1ccc(OC[C@H]2CCCO2)cc1
InChIInChI=1S/C22H33N3O4/c26-22(23-14-21(17-9-13-27-15-17)25-10-1-2-11-25)24-18-5-7-19(8-6-18)29-16-20-4-3-12-28-20/h5-8,17,20-21H,1-4,9-16H2,(H2,23,24,26)/t17-,20-,21-/m1/s1
InChIKeySCHPEASEUGOUCZ-DUXKGJEZSA-N
XLogP2.87
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.52
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-4-(oxolan-2-ylmethoxy)benzamide
CID 55603157
1-[4-(2-chlorophenoxy)phenyl]-3-[2-(oxolan-3-yl)-2-pyrrolidin-1-ylethyl]urea
CID 47049754
1,3-bis[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41436663
N-[4-(oxolan-2-ylmethoxy)phenyl]cyclobutanecarboxamide
CID 47251152
1-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-(4-nitrophenyl)urea
CID 42942600
1-[4-(oxan-2-ylmethoxy)phenyl]-3-[2-(2-oxopiperidin-1-yl)ethyl]urea
CID 118783157
1-(2-ethoxy-3-pyridinyl)-3-[(2R)-2-[(3R)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea
CID 94031834
methyl 4-[[4-(oxolan-2-ylmethoxy)benzoyl]amino]benzoate
CID 17222269
N-(4-acetamidophenyl)-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 40642293
2-[[4-(oxolan-2-ylmethoxy)phenyl]carbamoyl]benzoic acid
CID 4957872
2-methyl-3-(methylamino)-N-[4-(oxolan-2-ylmethoxy)phenyl]propanamide
CID 119712739
4-methyl-N-[4-(oxolan-2-ylmethoxy)phenyl]benzamide
CID 4957909

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea?
The IUPAC name of 1-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea (CID 98723345) is 1-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea.
What is the SMILES notation for 1-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea?
The canonical SMILES for 1-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea is O=C(NC[C@H]([C@@H]1CCOC1)N1CCCC1)Nc1ccc(OC[C@H]2CCCO2)cc1.
What is the InChIKey of 1-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea?
The InChIKey is SCHPEASEUGOUCZ-DUXKGJEZSA-N. The full InChI is InChI=1S/C22H33N3O4/c26-22(23-14-21(17-9-13-27-15-17)25-10-1-2-11-25)24-18-5-7-19(8-6-18)29-16-20-4-3-12-28-20/h5-8,17,20-21H,1-4,9-16H2,(H2,23,24,26)/t17-,20-,21-/m1/s1.
What are the key properties of 1-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea?
1-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea has a molecular weight of 403.52 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]-3-[(2S)-2-[(3S)-oxolan-3-yl]-2-pyrrolidin-1-ylethyl]urea is sourced from PubChem (CID 98723345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).