3-[(1S)-1-[4-[4-[4-(cyclopropylmethoxy)phenyl]piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea

C26H35N3O2 — CID 71616117

IUPAC3-[(1S)-1-[4-[4-[4-(cyclopropylmethoxy)phenyl]piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea
SMILESC[C@H](NC(=O)N(C)C)c1ccc(N2CCC(c3ccc(OCC4CC4)cc3)CC2)cc1
InChIInChI=1S/C26H35N3O2/c1-19(27-26(30)28(2)3)21-6-10-24(11-7-21)29-16-14-23(15-17-29)22-8-12-25(13-9-22)31-18-20-4-5-20/h6-13,19-20,23H,4-5,14-18H2,1-3H3,(H,27,30)/t19-/m0/s1
InChIKeyXLHIYOBEHSEILV-IBGZPJMESA-N
MW421.59 g/mol
LogP5.19
Rot. Bonds7

About 3-[(1S)-1-[4-[4-[4-(cyclopropylmethoxy)phenyl]piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea

3-[(1S)-1-[4-[4-[4-(cyclopropylmethoxy)phenyl]piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea (PubChem CID 71616117) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 3-[(1S)-1-[4-[4-[4-(cyclopropylmethoxy)phenyl]piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(1S)-1-[4-[4-[4-(cyclopropylmethoxy)phenyl]piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea
PubChem CID71616117
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name3-[(1S)-1-[4-[4-[4-(cyclopropylmethoxy)phenyl]piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea
SMILESC[C@H](NC(=O)N(C)C)c1ccc(N2CCC(c3ccc(OCC4CC4)cc3)CC2)cc1
InChIInChI=1S/C26H35N3O2/c1-19(27-26(30)28(2)3)21-6-10-24(11-7-21)29-16-14-23(15-17-29)22-8-12-25(13-9-22)31-18-20-4-5-20/h6-13,19-20,23H,4-5,14-18H2,1-3H3,(H,27,30)/t19-/m0/s1
InChIKeyXLHIYOBEHSEILV-IBGZPJMESA-N
XLogP5.19
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', '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
2-(dimethylamino)-N-[(1S)-1-[4-[1-(4-ethoxyphenyl)piperidin-4-yl]phenyl]ethyl]acetamide
CID 67970711
N-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-3-methoxycyclobutane-1-carboxamide
CID 123211751
N-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]oxolane-3-carboxamide
CID 123577661
N-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-5-oxopyrrolidine-3-carboxamide
CID 123749694
N-[1-[4-[1-[4-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-2-pyridin-3-ylacetamide
CID 123659712
3-[(1S)-1-[4-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]-1,1-dimethylurea
CID 88536559
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-(cyclopropylmethoxy)phenyl]azetidin-3-yl]phenyl]ethyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 71620886
3-[(1S)-1-[4-[1-(4-cyclopropyloxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea
CID 71622992
3-[(1S)-1-[4-[[6-(cyclopropylmethoxy)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]methyl]phenyl]ethyl]-1,1-dimethylurea
CID 118940412
2-[4-[1-(4-ethoxyphenyl)piperidin-4-yl]phenyl]-N-phenylpropanamide
CID 71566718

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[4-[4-[4-(cyclopropylmethoxy)phenyl]piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[(1S)-1-[4-[4-[4-(cyclopropylmethoxy)phenyl]piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea (CID 71616117) is 3-[(1S)-1-[4-[4-[4-(cyclopropylmethoxy)phenyl]piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(1S)-1-[4-[4-[4-(cyclopropylmethoxy)phenyl]piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[(1S)-1-[4-[4-[4-(cyclopropylmethoxy)phenyl]piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea is C[C@H](NC(=O)N(C)C)c1ccc(N2CCC(c3ccc(OCC4CC4)cc3)CC2)cc1.
What is the InChIKey of 3-[(1S)-1-[4-[4-[4-(cyclopropylmethoxy)phenyl]piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea?
The InChIKey is XLHIYOBEHSEILV-IBGZPJMESA-N. The full InChI is InChI=1S/C26H35N3O2/c1-19(27-26(30)28(2)3)21-6-10-24(11-7-21)29-16-14-23(15-17-29)22-8-12-25(13-9-22)31-18-20-4-5-20/h6-13,19-20,23H,4-5,14-18H2,1-3H3,(H,27,30)/t19-/m0/s1.
What are the key properties of 3-[(1S)-1-[4-[4-[4-(cyclopropylmethoxy)phenyl]piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea?
3-[(1S)-1-[4-[4-[4-(cyclopropylmethoxy)phenyl]piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea has a molecular weight of 421.59 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[4-[4-[4-(cyclopropylmethoxy)phenyl]piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 71616117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).