ethyl 4-[[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]butanoate

C25H33N5O5 — CID 46084667

IUPACethyl 4-[[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)N1CCN(c2ncccc2C(=O)NCc2ccc(OC)cc2)CC1
InChIInChI=1S/C25H33N5O5/c1-3-35-22(31)7-5-13-27-25(33)30-16-14-29(15-17-30)23-21(6-4-12-26-23)24(32)28-18-19-8-10-20(34-2)11-9-19/h4,6,8-12H,3,5,7,13-18H2,1-2H3,(H,27,33)(H,28,32)
InChIKeyLJZGVYCPSDUKKI-UHFFFAOYSA-N
MW483.57 g/mol
LogP2.20
Rot. Bonds10

About ethyl 4-[[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]butanoate

ethyl 4-[[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]butanoate (PubChem CID 46084667) has the molecular formula C25H33N5O5 and a molecular weight of 483.57 g/mol. Its IUPAC name is ethyl 4-[[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]butanoate
PubChem CID46084667
Molecular FormulaC25H33N5O5
Molecular Weight483.57 g/mol
Exact Mass483.25
IUPAC Nameethyl 4-[[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)N1CCN(c2ncccc2C(=O)NCc2ccc(OC)cc2)CC1
InChIInChI=1S/C25H33N5O5/c1-3-35-22(31)7-5-13-27-25(33)30-16-14-29(15-17-30)23-21(6-4-12-26-23)24(32)28-18-19-8-10-20(34-2)11-9-19/h4,6,8-12H,3,5,7,13-18H2,1-2H3,(H,27,33)(H,28,32)
InChIKeyLJZGVYCPSDUKKI-UHFFFAOYSA-N
XLogP2.20
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-fluorophenyl)methyl]-4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxamide
CID 46084660
N-[(4-methoxyphenyl)methyl]-2-[4-(2-methylpentanoyl)piperazin-1-yl]pyridine-3-carboxamide
CID 46084391
N-(2-chloro-5-methylphenyl)-4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxamide
CID 46084656
[(2S)-1-[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazin-1-yl]-1-oxopropan-2-yl] acetate
CID 46084330
N-[(4-methoxyphenyl)methyl]-4-pyrimidin-2-ylpiperazine-1-carboxamide
CID 27516864
N-[(4-methoxyphenyl)methyl]-2-(3-phenylpiperazin-1-yl)pyridine-3-carboxamide
CID 53180638
N-[[4-(2-methoxyethoxy)phenyl]methyl]-2-morpholin-4-ylpyridine-3-carboxamide
CID 55743673
2-(azepan-1-yl)-N-[(4-methylphenyl)methyl]pyridine-3-carboxamide
CID 84576958
2-[4-(benzylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397212
N-[(3-methoxyphenyl)methyl]-4-[3-[[(2S)-oxolan-2-yl]methylcarbamoyl]-2-pyridinyl]piperazine-1-carboxamide
CID 92761216
2-[(4-methoxyphenyl)methylcarbamoyl]pyridine-3-carboxylic acid
CID 19154817
2-(cyclopropylamino)-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 84573928

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]butanoate?
The IUPAC name of ethyl 4-[[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]butanoate (CID 46084667) is ethyl 4-[[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]butanoate is CCOC(=O)CCCNC(=O)N1CCN(c2ncccc2C(=O)NCc2ccc(OC)cc2)CC1.
What is the InChIKey of ethyl 4-[[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]butanoate?
The InChIKey is LJZGVYCPSDUKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O5/c1-3-35-22(31)7-5-13-27-25(33)30-16-14-29(15-17-30)23-21(6-4-12-26-23)24(32)28-18-19-8-10-20(34-2)11-9-19/h4,6,8-12H,3,5,7,13-18H2,1-2H3,(H,27,33)(H,28,32).
What are the key properties of ethyl 4-[[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]butanoate?
ethyl 4-[[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]butanoate has a molecular weight of 483.57 g/mol, XLogP of 2.20, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[3-[(4-methoxyphenyl)methylcarbamoyl]-2-pyridinyl]piperazine-1-carbonyl]amino]butanoate is sourced from PubChem (CID 46084667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).