1,1-dimethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea

C20H30N4O2 — CID 1054086

IUPAC1,1-dimethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
SMILESCC1CCN(c2ccc(NC(=O)N(C)C)cc2C(=O)N2CCCC2)CC1
InChIInChI=1S/C20H30N4O2/c1-15-8-12-23(13-9-15)18-7-6-16(21-20(26)22(2)3)14-17(18)19(25)24-10-4-5-11-24/h6-7,14-15H,4-5,8-13H2,1-3H3,(H,21,26)
InChIKeyBHWAIYVSBOJTSY-UHFFFAOYSA-N
MW358.49 g/mol
LogP3.25
Rot. Bonds3

About 1,1-dimethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea

1,1-dimethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea (PubChem CID 1054086) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 1,1-dimethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1,1-dimethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
PubChem CID1054086
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name1,1-dimethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
SMILESCC1CCN(c2ccc(NC(=O)N(C)C)cc2C(=O)N2CCCC2)CC1
InChIInChI=1S/C20H30N4O2/c1-15-8-12-23(13-9-15)18-7-6-16(21-20(26)22(2)3)14-17(18)19(25)24-10-4-5-11-24/h6-7,14-15H,4-5,8-13H2,1-3H3,(H,21,26)
InChIKeyBHWAIYVSBOJTSY-UHFFFAOYSA-N
XLogP3.25
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 53.25
H-Bond Donors ≤ 51
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

2,2-dichloro-N-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 1054041
1-ethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1054400
1-tert-butyl-3-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]urea
CID 42751588
N-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]-2-phenylacetamide
CID 42751211
1-(2,6-dichlorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1054434
4-chloro-N-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 4018717
1-(3-fluorophenyl)-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1054408
3-[4-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-1,1-dimethylurea
CID 1054125
N-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]-2-phenoxyacetamide
CID 1054058
2-methoxy-N-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 42751223
N-[3-(4-methylpiperidine-1-carbonyl)-4-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 1066436
N-[3-(4-methylpiperidine-1-carbonyl)-4-piperidin-1-ylphenyl]benzamide
CID 1066165

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea?
The IUPAC name of 1,1-dimethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea (CID 1054086) is 1,1-dimethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea.
What is the SMILES notation for 1,1-dimethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea?
The canonical SMILES for 1,1-dimethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea is CC1CCN(c2ccc(NC(=O)N(C)C)cc2C(=O)N2CCCC2)CC1.
What is the InChIKey of 1,1-dimethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea?
The InChIKey is BHWAIYVSBOJTSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-15-8-12-23(13-9-15)18-7-6-16(21-20(26)22(2)3)14-17(18)19(25)24-10-4-5-11-24/h6-7,14-15H,4-5,8-13H2,1-3H3,(H,21,26).
What are the key properties of 1,1-dimethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea?
1,1-dimethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea has a molecular weight of 358.49 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea is sourced from PubChem (CID 1054086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).