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

C26H35N3O2 — CID 71616118

IUPAC3-[(1S)-1-[4-[4-(4-cyclobutyloxyphenyl)piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea
SMILESC[C@H](NC(=O)N(C)C)c1ccc(N2CCC(c3ccc(OC4CCC4)cc3)CC2)cc1
InChIInChI=1S/C26H35N3O2/c1-19(27-26(30)28(2)3)20-7-11-23(12-8-20)29-17-15-22(16-18-29)21-9-13-25(14-10-21)31-24-5-4-6-24/h7-14,19,22,24H,4-6,15-18H2,1-3H3,(H,27,30)/t19-/m0/s1
InChIKeySYZNAQWZSNXGIU-IBGZPJMESA-N
MW421.59 g/mol
LogP5.33
Rot. Bonds6

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

3-[(1S)-1-[4-[4-(4-cyclobutyloxyphenyl)piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea (PubChem CID 71616118) has the molecular formula C26H35N3O2 and a molecular weight of 421.59 g/mol. Its IUPAC name is 3-[(1S)-1-[4-[4-(4-cyclobutyloxyphenyl)piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[(1S)-1-[4-[4-(4-cyclobutyloxyphenyl)piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea
PubChem CID71616118
Molecular FormulaC26H35N3O2
Molecular Weight421.59 g/mol
Exact Mass421.27
IUPAC Name3-[(1S)-1-[4-[4-(4-cyclobutyloxyphenyl)piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea
SMILESC[C@H](NC(=O)N(C)C)c1ccc(N2CCC(c3ccc(OC4CCC4)cc3)CC2)cc1
InChIInChI=1S/C26H35N3O2/c1-19(27-26(30)28(2)3)20-7-11-23(12-8-20)29-17-15-22(16-18-29)21-9-13-25(14-10-21)31-24-5-4-6-24/h7-14,19,22,24H,4-6,15-18H2,1-3H3,(H,27,30)/t19-/m0/s1
InChIKeySYZNAQWZSNXGIU-IBGZPJMESA-N
XLogP5.33
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.59
LogP ≤ 55.33
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-(cyclopropylmethoxy)phenyl]piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea
CID 71616117
3-[(1S)-1-[4-[1-(4-cyclopropyloxyphenyl)azetidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea
CID 71622992
2-[4-[1-(4-cyclobutyloxyphenyl)piperidin-4-yl]phenyl]-N-ethylpropanamide
CID 71576220
2-(dimethylamino)-N-[(1S)-1-[4-[1-(4-ethoxyphenyl)piperidin-4-yl]phenyl]ethyl]acetamide
CID 67970711
3-[(1S)-1-[4-[1-(6-chloropyrimidin-4-yl)piperidin-4-yl]phenyl]ethyl]-1,1-dimethylurea
CID 88536559
3-[(1S)-1-[4-[1-[5-fluoro-6-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]oxyphenyl]ethyl]-1,1-dimethylurea
CID 91668636
2-[4-[1-(4-ethoxyphenyl)piperidin-4-yl]phenyl]-N-phenylpropanamide
CID 71566718
N-[(1S)-1-[4-[(3R)-1-(5-cyclopropylpyrimidin-2-yl)pyrrolidin-3-yl]oxyphenyl]ethyl]acetamide
CID 91824921
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-[(1S)-1-[4-[1-(3-chloro-4-hydroxyphenyl)piperidin-4-yl]phenyl]ethyl]acetamide
CID 67987992
1-methyl-3-[(1R)-1-(4-morpholin-4-ylphenyl)ethyl]-1-[[(2S)-oxolan-2-yl]methyl]urea
CID 95568822

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[4-[4-(4-cyclobutyloxyphenyl)piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea?
The IUPAC name of 3-[(1S)-1-[4-[4-(4-cyclobutyloxyphenyl)piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea (CID 71616118) is 3-[(1S)-1-[4-[4-(4-cyclobutyloxyphenyl)piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[(1S)-1-[4-[4-(4-cyclobutyloxyphenyl)piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea?
The canonical SMILES for 3-[(1S)-1-[4-[4-(4-cyclobutyloxyphenyl)piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea is C[C@H](NC(=O)N(C)C)c1ccc(N2CCC(c3ccc(OC4CCC4)cc3)CC2)cc1.
What is the InChIKey of 3-[(1S)-1-[4-[4-(4-cyclobutyloxyphenyl)piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea?
The InChIKey is SYZNAQWZSNXGIU-IBGZPJMESA-N. The full InChI is InChI=1S/C26H35N3O2/c1-19(27-26(30)28(2)3)20-7-11-23(12-8-20)29-17-15-22(16-18-29)21-9-13-25(14-10-21)31-24-5-4-6-24/h7-14,19,22,24H,4-6,15-18H2,1-3H3,(H,27,30)/t19-/m0/s1.
What are the key properties of 3-[(1S)-1-[4-[4-(4-cyclobutyloxyphenyl)piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea?
3-[(1S)-1-[4-[4-(4-cyclobutyloxyphenyl)piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea has a molecular weight of 421.59 g/mol, XLogP of 5.33, 6 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-cyclobutyloxyphenyl)piperidin-1-yl]phenyl]ethyl]-1,1-dimethylurea is sourced from PubChem (CID 71616118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).