tert-butyl N-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]carbamate

C21H28N4O4 — CID 86892866

IUPACtert-butyl N-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)N2CCN(Cc3ccco3)CC2)cc1
InChIInChI=1S/C21H28N4O4/c1-21(2,3)29-20(27)23-17-8-6-16(7-9-17)22-19(26)25-12-10-24(11-13-25)15-18-5-4-14-28-18/h4-9,14H,10-13,15H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyQWBUJWSAUMQBPG-UHFFFAOYSA-N
MW400.48 g/mol
LogP3.98
Rot. Bonds4

About tert-butyl N-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]carbamate

tert-butyl N-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]carbamate (PubChem CID 86892866) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is tert-butyl N-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]carbamate
PubChem CID86892866
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Nametert-butyl N-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NC(=O)N2CCN(Cc3ccco3)CC2)cc1
InChIInChI=1S/C21H28N4O4/c1-21(2,3)29-20(27)23-17-8-6-16(7-9-17)22-19(26)25-12-10-24(11-13-25)15-18-5-4-14-28-18/h4-9,14H,10-13,15H2,1-3H3,(H,22,26)(H,23,27)
InChIKeyQWBUJWSAUMQBPG-UHFFFAOYSA-N
XLogP3.98
TPSA87.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 6-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 86892886
4-(furan-2-ylmethyl)-N-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 6464316
dimethyl 5-[[4-(furan-2-ylmethyl)-1,4-diazepane-1-carbonyl]amino]benzene-1,3-dicarboxylate
CID 3730921
1-[4-(furan-2-ylmethyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 17249414
tert-butyl N-[(3S)-1-(furan-2-ylmethyl)pyrrolidin-3-yl]carbamate
CID 139674621
N-(2,3-dimethylphenyl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 113106397
N-(2-tert-butylsulfanylethyl)-4-(furan-2-ylmethyl)piperazine-1-carboxamide
CID 86884757
methyl 2-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbothioyl]amino]phenyl]acetate
CID 100568567
4-(furan-2-ylmethyl)-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 17379875
tert-butyl N-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]phenyl]carbamate
CID 9472319
tert-butyl 4-(furan-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 127575362
1-[4-(furan-2-ylmethyl)piperazin-1-yl]butane-1,3-dione
CID 54876665

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]carbamate (CID 86892866) is tert-butyl N-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(NC(=O)N2CCN(Cc3ccco3)CC2)cc1.
What is the InChIKey of tert-butyl N-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]carbamate?
The InChIKey is QWBUJWSAUMQBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-21(2,3)29-20(27)23-17-8-6-16(7-9-17)22-19(26)25-12-10-24(11-13-25)15-18-5-4-14-28-18/h4-9,14H,10-13,15H2,1-3H3,(H,22,26)(H,23,27).
What are the key properties of tert-butyl N-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]carbamate?
tert-butyl N-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]carbamate has a molecular weight of 400.48 g/mol, XLogP of 3.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[4-(furan-2-ylmethyl)piperazine-1-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 86892866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).