ethyl 4-[[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate

C25H30N4O4 — CID 1065398

IUPACethyl 4-[[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C25H30N4O4/c1-2-33-24(31)18-7-9-19(10-8-18)26-25(32)27-20-11-12-22(28-13-3-4-14-28)21(17-20)23(30)29-15-5-6-16-29/h7-12,17H,2-6,13-16H2,1H3,(H2,26,27,32)
InChIKeyZCWGTAWJMIREPK-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.34
Rot. Bonds6

About ethyl 4-[[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate

ethyl 4-[[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate (PubChem CID 1065398) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is ethyl 4-[[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
PubChem CID1065398
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Nameethyl 4-[[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C25H30N4O4/c1-2-33-24(31)18-7-9-19(10-8-18)26-25(32)27-20-11-12-22(28-13-3-4-14-28)21(17-20)23(30)29-15-5-6-16-29/h7-12,17H,2-6,13-16H2,1H3,(H2,26,27,32)
InChIKeyZCWGTAWJMIREPK-UHFFFAOYSA-N
XLogP4.34
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]benzoate
CID 1065179
ethyl 4-[[3-(propylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 4285590
ethyl 4-[[3-(2-methoxyethylcarbamoyl)-4-piperidin-1-ylphenyl]carbamoylamino]benzoate
CID 4551645
1-(3-ethylphenyl)-3-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 1065415
1-(3-ethylphenyl)-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 1064188
1-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]-3-(4-propan-2-ylphenyl)urea
CID 1065193
1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42660816
1-butyl-3-[3-(piperidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]urea
CID 42751582
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
1-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 1065396
2,2-dimethyl-N-[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]propanamide
CID 771523

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate (CID 1065398) is ethyl 4-[[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2ccc(N3CCCC3)c(C(=O)N3CCCC3)c2)cc1.
What is the InChIKey of ethyl 4-[[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate?
The InChIKey is ZCWGTAWJMIREPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-2-33-24(31)18-7-9-19(10-8-18)26-25(32)27-20-11-12-22(28-13-3-4-14-28)21(17-20)23(30)29-15-5-6-16-29/h7-12,17H,2-6,13-16H2,1H3,(H2,26,27,32).
What are the key properties of ethyl 4-[[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate?
ethyl 4-[[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate has a molecular weight of 450.54 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate is sourced from PubChem (CID 1065398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).