ethyl 4-[4-[[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]piperazine-1-carboxylate

C24H30N4O5 — CID 46261371

IUPACethyl 4-[4-[[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(CNc3c(NC4CCCC4)c(=O)c3=O)cc2)CC1
InChIInChI=1S/C24H30N4O5/c1-2-33-24(32)28-13-11-27(12-14-28)23(31)17-9-7-16(8-10-17)15-25-19-20(22(30)21(19)29)26-18-5-3-4-6-18/h7-10,18,25-26H,2-6,11-15H2,1H3
InChIKeyHQHDLGSCMFGHQL-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.16
Rot. Bonds7

About ethyl 4-[4-[[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]piperazine-1-carboxylate

ethyl 4-[4-[[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]piperazine-1-carboxylate (PubChem CID 46261371) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is ethyl 4-[4-[[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]piperazine-1-carboxylate
PubChem CID46261371
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Nameethyl 4-[4-[[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(CNc3c(NC4CCCC4)c(=O)c3=O)cc2)CC1
InChIInChI=1S/C24H30N4O5/c1-2-33-24(32)28-13-11-27(12-14-28)23(31)17-9-7-16(8-10-17)15-25-19-20(22(30)21(19)29)26-18-5-3-4-6-18/h7-10,18,25-26H,2-6,11-15H2,1H3
InChIKeyHQHDLGSCMFGHQL-UHFFFAOYSA-N
XLogP2.16
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
ethyl 4-[4-(methoxymethyl)benzoyl]piperazine-1-carboxylate
CID 9173331
ethyl 4-(4-tert-butylbenzoyl)-1,4-diazepane-1-carboxylate
CID 110798584
N-[(2-chlorophenyl)methyl]-4-[[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzamide
CID 20888626
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
ethyl 4-[4-(phenoxymethyl)benzoyl]piperazine-1-carboxylate
CID 6457055
ethyl 4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylate
CID 110798379
ethyl 4-[[2-(4-methoxyanilino)-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 46260353
ethyl 4-[[2-[[(1R,2R,3R)-2,3-dimethylcyclohexyl]amino]-3,4-dioxocyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 129425055
ethyl 3-[(4-methoxycarbonylphenyl)methylamino]piperidine-1-carboxylate
CID 142212446
ethyl 4-[4-[(3-methylphenoxy)methyl]benzoyl]piperazine-1-carboxylate
CID 2976842
ethyl 4-[[3,4-dioxo-2-[[(2R)-1-phenylbutan-2-yl]amino]cyclobuten-1-yl]amino]piperidine-1-carboxylate
CID 98220237

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]piperazine-1-carboxylate (CID 46261371) is ethyl 4-[4-[[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(CNc3c(NC4CCCC4)c(=O)c3=O)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]piperazine-1-carboxylate?
The InChIKey is HQHDLGSCMFGHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-2-33-24(32)28-13-11-27(12-14-28)23(31)17-9-7-16(8-10-17)15-25-19-20(22(30)21(19)29)26-18-5-3-4-6-18/h7-10,18,25-26H,2-6,11-15H2,1H3.
What are the key properties of ethyl 4-[4-[[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]piperazine-1-carboxylate?
ethyl 4-[4-[[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]piperazine-1-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[[2-(cyclopentylamino)-3,4-dioxocyclobuten-1-yl]amino]methyl]benzoyl]piperazine-1-carboxylate is sourced from PubChem (CID 46261371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).