1-butyl-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea

C21H32N4O2 — CID 42751582

IUPAC1-butyl-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
SMILESCCCCNC(=O)Nc1ccc(N2CCCC2)c(C(=O)N2CCCCC2)c1
InChIInChI=1S/C21H32N4O2/c1-2-3-11-22-21(27)23-17-9-10-19(24-12-7-8-13-24)18(16-17)20(26)25-14-5-4-6-15-25/h9-10,16H,2-8,11-15H2,1H3,(H2,22,23,27)
InChIKeyHTAGHRPXHSCUDH-UHFFFAOYSA-N
MW372.51 g/mol
LogP3.83
Rot. Bonds6

About 1-butyl-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea

1-butyl-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea (PubChem CID 42751582) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is 1-butyl-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea.

Molecular Properties

Compound Name1-butyl-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
PubChem CID42751582
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Name1-butyl-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
SMILESCCCCNC(=O)Nc1ccc(N2CCCC2)c(C(=O)N2CCCCC2)c1
InChIInChI=1S/C21H32N4O2/c1-2-3-11-22-21(27)23-17-9-10-19(24-12-7-8-13-24)18(16-17)20(26)25-14-5-4-6-15-25/h9-10,16H,2-8,11-15H2,1H3,(H2,22,23,27)
InChIKeyHTAGHRPXHSCUDH-UHFFFAOYSA-N
XLogP3.83
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-ethylphenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 1064188
1-ethyl-3-[4-(4-methylpiperidin-1-yl)-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1054400
1-(3-ethylphenyl)-3-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 1065415
ethyl 4-[[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]benzoate
CID 1065179
1-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]-3-(4-propan-2-ylphenyl)urea
CID 1065193
ethyl 4-[[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 1065398
N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]ethanesulfonamide
CID 42751719
1-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 1064185
2,2-dimethyl-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]propanamide
CID 771523
N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]cyclopropanecarboxamide
CID 42751185
1-(2,4-dimethylphenyl)-3-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1065200
2,2-dichloro-N-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]acetamide
CID 1063786

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea?
The IUPAC name of 1-butyl-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea (CID 42751582) is 1-butyl-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea.
What is the SMILES notation for 1-butyl-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea?
The canonical SMILES for 1-butyl-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea is CCCCNC(=O)Nc1ccc(N2CCCC2)c(C(=O)N2CCCCC2)c1.
What is the InChIKey of 1-butyl-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea?
The InChIKey is HTAGHRPXHSCUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-2-3-11-22-21(27)23-17-9-10-19(24-12-7-8-13-24)18(16-17)20(26)25-14-5-4-6-15-25/h9-10,16H,2-8,11-15H2,1H3,(H2,22,23,27).
What are the key properties of 1-butyl-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea?
1-butyl-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea has a molecular weight of 372.51 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea is sourced from PubChem (CID 42751582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).