ethyl 4-[[3-(2-methoxyethylcarbamoyl)-4-piperidin-1-ylphenyl]carbamoylamino]benzoate

C25H32N4O5 — CID 4551645

IUPACethyl 4-[[3-(2-methoxyethylcarbamoyl)-4-piperidin-1-ylphenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccc(N3CCCCC3)c(C(=O)NCCOC)c2)cc1
InChIInChI=1S/C25H32N4O5/c1-3-34-24(31)18-7-9-19(10-8-18)27-25(32)28-20-11-12-22(29-14-5-4-6-15-29)21(17-20)23(30)26-13-16-33-2/h7-12,17H,3-6,13-16H2,1-2H3,(H,26,30)(H2,27,28,32)
InChIKeyNNHHYTNFXCIBJG-UHFFFAOYSA-N
MW468.55 g/mol
LogP3.87
Rot. Bonds9

About ethyl 4-[[3-(2-methoxyethylcarbamoyl)-4-piperidin-1-ylphenyl]carbamoylamino]benzoate

ethyl 4-[[3-(2-methoxyethylcarbamoyl)-4-piperidin-1-ylphenyl]carbamoylamino]benzoate (PubChem CID 4551645) has the molecular formula C25H32N4O5 and a molecular weight of 468.55 g/mol. Its IUPAC name is ethyl 4-[[3-(2-methoxyethylcarbamoyl)-4-piperidin-1-ylphenyl]carbamoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-(2-methoxyethylcarbamoyl)-4-piperidin-1-ylphenyl]carbamoylamino]benzoate
PubChem CID4551645
Molecular FormulaC25H32N4O5
Molecular Weight468.55 g/mol
Exact Mass468.24
IUPAC Nameethyl 4-[[3-(2-methoxyethylcarbamoyl)-4-piperidin-1-ylphenyl]carbamoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)Nc2ccc(N3CCCCC3)c(C(=O)NCCOC)c2)cc1
InChIInChI=1S/C25H32N4O5/c1-3-34-24(31)18-7-9-19(10-8-18)27-25(32)28-20-11-12-22(29-14-5-4-6-15-29)21(17-20)23(30)26-13-16-33-2/h7-12,17H,3-6,13-16H2,1-2H3,(H,26,30)(H2,27,28,32)
InChIKeyNNHHYTNFXCIBJG-UHFFFAOYSA-N
XLogP3.87
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

ethyl 4-[[3-(propylcarbamoyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 4285590
N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-piperidin-1-ylbenzamide
CID 3588490
N-(2-methoxyethyl)-5-[(4-methylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 42756347
5-[(3,4-dimethylphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide
CID 4242222
ethyl 4-[[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]carbamoylamino]benzoate
CID 1065179
5-[(4-ethylbenzoyl)amino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide
CID 5135806
N-(2-methoxyethyl)-5-[(4-propan-2-ylphenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 42756351
5-[(3,5-dimethoxyphenyl)carbamoylamino]-N-(2-methoxyethyl)-2-piperidin-1-ylbenzamide
CID 4672722
ethyl 4-[[3-(pyrrolidine-1-carbonyl)-4-pyrrolidin-1-ylphenyl]carbamoylamino]benzoate
CID 1065398
5-[(4-bromobenzoyl)amino]-N-(2-methoxyethyl)-2-piperidin-1-ylbenzamide
CID 3349119
5-[(4-chlorophenyl)carbamoylamino]-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 4012992
3,4-dichloro-N-[3-(2-methoxyethylcarbamoyl)-4-pyrrolidin-1-ylphenyl]benzamide
CID 4528462

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(2-methoxyethylcarbamoyl)-4-piperidin-1-ylphenyl]carbamoylamino]benzoate?
The IUPAC name of ethyl 4-[[3-(2-methoxyethylcarbamoyl)-4-piperidin-1-ylphenyl]carbamoylamino]benzoate (CID 4551645) is ethyl 4-[[3-(2-methoxyethylcarbamoyl)-4-piperidin-1-ylphenyl]carbamoylamino]benzoate.
What is the SMILES notation for ethyl 4-[[3-(2-methoxyethylcarbamoyl)-4-piperidin-1-ylphenyl]carbamoylamino]benzoate?
The canonical SMILES for ethyl 4-[[3-(2-methoxyethylcarbamoyl)-4-piperidin-1-ylphenyl]carbamoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)Nc2ccc(N3CCCCC3)c(C(=O)NCCOC)c2)cc1.
What is the InChIKey of ethyl 4-[[3-(2-methoxyethylcarbamoyl)-4-piperidin-1-ylphenyl]carbamoylamino]benzoate?
The InChIKey is NNHHYTNFXCIBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O5/c1-3-34-24(31)18-7-9-19(10-8-18)27-25(32)28-20-11-12-22(29-14-5-4-6-15-29)21(17-20)23(30)26-13-16-33-2/h7-12,17H,3-6,13-16H2,1-2H3,(H,26,30)(H2,27,28,32).
What are the key properties of ethyl 4-[[3-(2-methoxyethylcarbamoyl)-4-piperidin-1-ylphenyl]carbamoylamino]benzoate?
ethyl 4-[[3-(2-methoxyethylcarbamoyl)-4-piperidin-1-ylphenyl]carbamoylamino]benzoate has a molecular weight of 468.55 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(2-methoxyethylcarbamoyl)-4-piperidin-1-ylphenyl]carbamoylamino]benzoate is sourced from PubChem (CID 4551645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).