1-tert-butyl-3-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]urea

C23H36N4O2 — CID 42751588

IUPAC1-tert-butyl-3-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]urea
SMILESCC1CCN(c2ccc(NC(=O)NC(C)(C)C)cc2C(=O)N2CCCCC2)CC1
InChIInChI=1S/C23H36N4O2/c1-17-10-14-26(15-11-17)20-9-8-18(24-22(29)25-23(2,3)4)16-19(20)21(28)27-12-6-5-7-13-27/h8-9,16-17H,5-7,10-15H2,1-4H3,(H2,24,25,29)
InChIKeyJELITIHYOPNRGH-UHFFFAOYSA-N
MW400.57 g/mol
LogP4.47
Rot. Bonds3

About 1-tert-butyl-3-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]urea

1-tert-butyl-3-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]urea (PubChem CID 42751588) has the molecular formula C23H36N4O2 and a molecular weight of 400.57 g/mol. Its IUPAC name is 1-tert-butyl-3-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]urea
PubChem CID42751588
Molecular FormulaC23H36N4O2
Molecular Weight400.57 g/mol
Exact Mass400.28
IUPAC Name1-tert-butyl-3-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]urea
SMILESCC1CCN(c2ccc(NC(=O)NC(C)(C)C)cc2C(=O)N2CCCCC2)CC1
InChIInChI=1S/C23H36N4O2/c1-17-10-14-26(15-11-17)20-9-8-18(24-22(29)25-23(2,3)4)16-19(20)21(28)27-12-6-5-7-13-27/h8-9,16-17H,5-7,10-15H2,1-4H3,(H2,24,25,29)
InChIKeyJELITIHYOPNRGH-UHFFFAOYSA-N
XLogP4.47
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1054400
5-(tert-butylcarbamoylamino)-2-(4-methylpiperidin-1-yl)-N-propan-2-ylbenzamide
CID 42751555
1,1-dimethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1054086
1-(2,6-dichlorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1054434
1-(3-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1054408
2,2-dichloro-N-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 1054041
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]urea
CID 5205098
4-chloro-N-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 4018717
N-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-2-phenylacetamide
CID 42751211
5-(tert-butylcarbamoylamino)-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 42752999
2-methoxy-N-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 42751223
N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]benzamide
CID 1066165

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]urea?
The IUPAC name of 1-tert-butyl-3-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]urea (CID 42751588) is 1-tert-butyl-3-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1-tert-butyl-3-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]urea is CC1CCN(c2ccc(NC(=O)NC(C)(C)C)cc2C(=O)N2CCCCC2)CC1.
What is the InChIKey of 1-tert-butyl-3-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]urea?
The InChIKey is JELITIHYOPNRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O2/c1-17-10-14-26(15-11-17)20-9-8-18(24-22(29)25-23(2,3)4)16-19(20)21(28)27-12-6-5-7-13-27/h8-9,16-17H,5-7,10-15H2,1-4H3,(H2,24,25,29).
What are the key properties of 1-tert-butyl-3-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]urea?
1-tert-butyl-3-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]urea has a molecular weight of 400.57 g/mol, XLogP of 4.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 42751588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).