ethyl 4-[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate

C27H30ClN3O4 — CID 3376338

IUPACethyl 4-[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(CN(Cc3ccccc3)Cc3ccc(Cl)cc3)o2)CC1
InChIInChI=1S/C27H30ClN3O4/c1-2-34-27(33)31-16-14-30(15-17-31)26(32)25-13-12-24(35-25)20-29(18-21-6-4-3-5-7-21)19-22-8-10-23(28)11-9-22/h3-13H,2,14-20H2,1H3
InChIKeyXIGFRXYWVPORKM-UHFFFAOYSA-N
MW496.01 g/mol
LogP5.05
Rot. Bonds8

About ethyl 4-[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate

ethyl 4-[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate (PubChem CID 3376338) has the molecular formula C27H30ClN3O4 and a molecular weight of 496.01 g/mol. Its IUPAC name is ethyl 4-[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate
PubChem CID3376338
Molecular FormulaC27H30ClN3O4
Molecular Weight496.01 g/mol
Exact Mass495.19
IUPAC Nameethyl 4-[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)c2ccc(CN(Cc3ccccc3)Cc3ccc(Cl)cc3)o2)CC1
InChIInChI=1S/C27H30ClN3O4/c1-2-34-27(33)31-16-14-30(15-17-31)26(32)25-13-12-24(35-25)20-29(18-21-6-4-3-5-7-21)19-22-8-10-23(28)11-9-22/h3-13H,2,14-20H2,1H3
InChIKeyXIGFRXYWVPORKM-UHFFFAOYSA-N
XLogP5.05
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.01
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carboxylic acid
CID 42750653
1-[4-[5-[[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazin-1-yl]ethanone
CID 4029039
[5-[[(4-chlorophenyl)methyl-[(3-fluorophenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 5161062
ethyl 4-[5-(methoxymethyl)furan-2-carbonyl]piperazine-1-carboxylate
CID 78833666
ethyl 4-[5-[[(2-methylphenyl)methyl-propan-2-ylamino]methyl]furan-2-carbonyl]piperazine-1-carboxylate
CID 42750698
ethyl 4-[5-[[1,3-benzodioxol-5-ylmethyl-[(3,4-dimethoxyphenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate
CID 3936054
[5-[[benzyl-[(4-methylphenyl)methyl]amino]methyl]furan-2-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 3610245
ethyl 1-[5-[[benzyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]furan-2-carbonyl]piperidine-3-carboxylate
CID 42753780
[5-[[benzyl-[(3-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 3689818
[5-[[benzyl-[(2,5-dimethoxyphenyl)methyl]amino]methyl]furan-2-yl]-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 5003913
[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-yl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 3680978
[5-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]furan-2-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3665468

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate (CID 3376338) is ethyl 4-[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)c2ccc(CN(Cc3ccccc3)Cc3ccc(Cl)cc3)o2)CC1.
What is the InChIKey of ethyl 4-[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate?
The InChIKey is XIGFRXYWVPORKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4/c1-2-34-27(33)31-16-14-30(15-17-31)26(32)25-13-12-24(35-25)20-29(18-21-6-4-3-5-7-21)19-22-8-10-23(28)11-9-22/h3-13H,2,14-20H2,1H3.
What are the key properties of ethyl 4-[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate?
ethyl 4-[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate has a molecular weight of 496.01 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[[benzyl-[(4-chlorophenyl)methyl]amino]methyl]furan-2-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 3376338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).