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

C24H30N4O4 — CID 4285590

IUPACethyl 4-[[3-(propylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
SMILESCCCNC(=O)c1cc(NC(=O)Nc2ccc(C(=O)OCC)cc2)ccc1N1CCCC1
InChIInChI=1S/C24H30N4O4/c1-3-13-25-22(29)20-16-19(11-12-21(20)28-14-5-6-15-28)27-24(31)26-18-9-7-17(8-10-18)23(30)32-4-2/h7-12,16H,3-6,13-15H2,1-2H3,(H,25,29)(H2,26,27,31)
InChIKeyCZIGLYIABFXGFU-UHFFFAOYSA-N
MW438.53 g/mol
LogP4.25
Rot. Bonds8

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

ethyl 4-[[3-(propylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate (PubChem CID 4285590) has the molecular formula C24H30N4O4 and a molecular weight of 438.53 g/mol. Its IUPAC name is ethyl 4-[[3-(propylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(propylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
PubChem CID4285590
Molecular FormulaC24H30N4O4
Molecular Weight438.53 g/mol
Exact Mass438.23
IUPAC Nameethyl 4-[[3-(propylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
SMILESCCCNC(=O)c1cc(NC(=O)Nc2ccc(C(=O)OCC)cc2)ccc1N1CCCC1
InChIInChI=1S/C24H30N4O4/c1-3-13-25-22(29)20-16-19(11-12-21(20)28-14-5-6-15-28)27-24(31)26-18-9-7-17(8-10-18)23(30)32-4-2/h7-12,16H,3-6,13-15H2,1-2H3,(H,25,29)(H2,26,27,31)
InChIKeyCZIGLYIABFXGFU-UHFFFAOYSA-N
XLogP4.25
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 54.25
H-Bond Donors ≤ 53
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-[[3-(2-methoxyethylcarbamoyl)-4-piperidin-1-ylphenyl]carbamoylamino]benzoate
CID 4551645
ethyl 4-[[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 1065398
ethyl 4-[[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]benzoate
CID 1065179
5-[(3-fluorophenyl)carbamoylamino]-N-propyl-2-pyrrolidin-1-ylbenzamide
CID 4579577
N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 42756347
N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 3588490
5-[(3,4-dimethylphenyl)carbamoylamino]-N-(3-ethoxypropyl)-2-pyrrolidin-1-ylbenzamide
CID 3268817
5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide
CID 4242222
5-(dimethylcarbamoylamino)-2-piperidin-1-yl-N-propylbenzamide
CID 42755610
5-[(2,3-dichlorophenyl)carbamoylamino]-2-piperidin-1-yl-N-propylbenzamide
CID 4002213
N-[2-(diethylamino)ethyl]-5-[(4-ethoxyphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 3323472
5-(octanoylamino)-N-propyl-2-pyrrolidin-1-ylbenzamide
CID 42755821

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(propylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[3-(propylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate (CID 4285590) is ethyl 4-[[3-(propylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(propylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[3-(propylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate is CCCNC(=O)c1cc(NC(=O)Nc2ccc(C(=O)OCC)cc2)ccc1N1CCCC1.
What is the InChIKey of ethyl 4-[[3-(propylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate?
The InChIKey is CZIGLYIABFXGFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O4/c1-3-13-25-22(29)20-16-19(11-12-21(20)28-14-5-6-15-28)27-24(31)26-18-9-7-17(8-10-18)23(30)32-4-2/h7-12,16H,3-6,13-15H2,1-2H3,(H,25,29)(H2,26,27,31).
What are the key properties of ethyl 4-[[3-(propylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate?
ethyl 4-[[3-(propylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate has a molecular weight of 438.53 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(propylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate is sourced from PubChem (CID 4285590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).