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

C25H32N4O2 — CID 1064188

IUPAC1-(3-ethylphenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
SMILESCCc1cccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C25H32N4O2/c1-2-19-9-8-10-20(17-19)26-25(31)27-21-11-12-23(28-13-6-7-14-28)22(18-21)24(30)29-15-4-3-5-16-29/h8-12,17-18H,2-7,13-16H2,1H3,(H2,26,27,31)
InChIKeyLEWBEGDYTMMAQU-UHFFFAOYSA-N
MW420.56 g/mol
LogP5.12
Rot. Bonds5

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

1-(3-ethylphenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea (PubChem CID 1064188) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea.

Molecular Properties

Compound Name1-(3-ethylphenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
PubChem CID1064188
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name1-(3-ethylphenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
SMILESCCc1cccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)N3CCCCC3)c2)c1
InChIInChI=1S/C25H32N4O2/c1-2-19-9-8-10-20(17-19)26-25(31)27-21-11-12-23(28-13-6-7-14-28)22(18-21)24(30)29-15-4-3-5-16-29/h8-12,17-18H,2-7,13-16H2,1H3,(H2,26,27,31)
InChIKeyLEWBEGDYTMMAQU-UHFFFAOYSA-N
XLogP5.12
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.56
LogP ≤ 55.12
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-(3-ethylphenyl)-3-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 1065415
5-[(3-ethylphenyl)carbamoylamino]-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1067045
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-[3-(trifluoromethyl)phenyl]urea
CID 1065174
1-[2,6-di(propan-2-yl)phenyl]-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 5140990
ethyl 4-[[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 1065398
1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 1065396
1-butyl-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 42751582
1-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]-3-(4-propan-2-ylphenyl)urea
CID 1065193
1-(2-bromophenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 1064177
1-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 1064185
1-(2,4-dimethylphenyl)-3-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1065200

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylphenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea?
The IUPAC name of 1-(3-ethylphenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea (CID 1064188) is 1-(3-ethylphenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea.
What is the SMILES notation for 1-(3-ethylphenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea?
The canonical SMILES for 1-(3-ethylphenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea is CCc1cccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)N3CCCCC3)c2)c1.
What is the InChIKey of 1-(3-ethylphenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea?
The InChIKey is LEWBEGDYTMMAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-2-19-9-8-10-20(17-19)26-25(31)27-21-11-12-23(28-13-6-7-14-28)22(18-21)24(30)29-15-4-3-5-16-29/h8-12,17-18H,2-7,13-16H2,1H3,(H2,26,27,31).
What are the key properties of 1-(3-ethylphenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea?
1-(3-ethylphenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea has a molecular weight of 420.56 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea is sourced from PubChem (CID 1064188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).