3-[(1S)-1-[4-[1-(4-cyclopropyloxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea

C23H29N3O3 — CID 71622992

IUPAC3-[(1S)-1-[4-[1-(4-cyclopropyloxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea
SMILESC[C@H](NC(=O)N(C)C)c1ccc(OC2CN(c3ccc(OC4CC4)cc3)C2)cc1
InChIInChI=1S/C23H29N3O3/c1-16(24-23(27)25(2)3)17-4-8-19(9-5-17)29-22-14-26(15-22)18-6-10-20(11-7-18)28-21-12-13-21/h4-11,16,21-22H,12-15H2,1-3H3,(H,24,27)/t16-/m0/s1
InChIKeyGCEPDPUDGADINQ-INIZCTEOSA-N
MW395.50 g/mol
LogP3.83
Rot. Bonds7

About 3-[(1S)-1-[4-[1-(4-cyclopropyloxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea

3-[(1S)-1-[4-[1-(4-cyclopropyloxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea (PubChem CID 71622992) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 3-[(1S)-1-[4-[1-(4-cyclopropyloxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(1S)-1-[4-[1-(4-cyclopropyloxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea
PubChem CID71622992
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name3-[(1S)-1-[4-[1-(4-cyclopropyloxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea
SMILESC[C@H](NC(=O)N(C)C)c1ccc(OC2CN(c3ccc(OC4CC4)cc3)C2)cc1
InChIInChI=1S/C23H29N3O3/c1-16(24-23(27)25(2)3)17-4-8-19(9-5-17)29-22-14-26(15-22)18-6-10-20(11-7-18)28-21-12-13-21/h4-11,16,21-22H,12-15H2,1-3H3,(H,24,27)/t16-/m0/s1
InChIKeyGCEPDPUDGADINQ-INIZCTEOSA-N
XLogP3.83
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1S)-1-[4-[4-(4-cyclobutyloxyphenyl)piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea
CID 71616118
methyl N-[1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]carbamate
CID 78136916
N-[1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-2-fluoroacetamide
CID 123494254
N-[1-[4-[1-[4-(difluoromethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123762188
N-[1-[4-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123377438
N-[1-[4-[1-(4-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-3-methoxycyclobutane-1-carboxamide
CID 123286247
3-[(1S)-1-[4-[1-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea
CID 91668636
4-[4-[1-(4-cyclopentyloxyphenyl)azetidin-3-yl]oxyphenyl]pentan-2-one
CID 158241695
3-[(1S)-1-[4-[4-[4-(cyclopropylmethoxy)phenyl]piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea
CID 71616117
N-[1-[4-[1-(3-ethoxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]acetamide
CID 123555174
3-[(1S)-1-[4-[1-[4-(cyclopropylmethoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1-methyl-1-(pyrimidin-4-ylmethyl)urea
CID 118473253
N-[(1S)-1-[4-[1-[4-(3-fluoropropoxy)phenyl]pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 118473437

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[4-[1-(4-cyclopropyloxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[(1S)-1-[4-[1-(4-cyclopropyloxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea (CID 71622992) is 3-[(1S)-1-[4-[1-(4-cyclopropyloxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(1S)-1-[4-[1-(4-cyclopropyloxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[(1S)-1-[4-[1-(4-cyclopropyloxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea is C[C@H](NC(=O)N(C)C)c1ccc(OC2CN(c3ccc(OC4CC4)cc3)C2)cc1.
What is the InChIKey of 3-[(1S)-1-[4-[1-(4-cyclopropyloxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea?
The InChIKey is GCEPDPUDGADINQ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-16(24-23(27)25(2)3)17-4-8-19(9-5-17)29-22-14-26(15-22)18-6-10-20(11-7-18)28-21-12-13-21/h4-11,16,21-22H,12-15H2,1-3H3,(H,24,27)/t16-/m0/s1.
What are the key properties of 3-[(1S)-1-[4-[1-(4-cyclopropyloxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea?
3-[(1S)-1-[4-[1-(4-cyclopropyloxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea has a molecular weight of 395.50 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[4-[1-(4-cyclopropyloxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 71622992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).