benzyl 4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperazine-1-carboxylate

C26H34N4O5 — CID 22229204

IUPACbenzyl 4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCc1cccc(CNC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C26H34N4O5/c1-26(2,3)35-24(32)28-18-22-11-7-10-21(16-22)17-27-23(31)29-12-14-30(15-13-29)25(33)34-19-20-8-5-4-6-9-20/h4-11,16H,12-15,17-19H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyJUHCJISKVVEIJT-UHFFFAOYSA-N
MW482.58 g/mol
LogP3.88
Rot. Bonds6

About benzyl 4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperazine-1-carboxylate

benzyl 4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperazine-1-carboxylate (PubChem CID 22229204) has the molecular formula C26H34N4O5 and a molecular weight of 482.58 g/mol. Its IUPAC name is benzyl 4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperazine-1-carboxylate
PubChem CID22229204
Molecular FormulaC26H34N4O5
Molecular Weight482.58 g/mol
Exact Mass482.25
IUPAC Namebenzyl 4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)NCc1cccc(CNC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1
InChIInChI=1S/C26H34N4O5/c1-26(2,3)35-24(32)28-18-22-11-7-10-21(16-22)17-27-23(31)29-12-14-30(15-13-29)25(33)34-19-20-8-5-4-6-9-20/h4-11,16H,12-15,17-19H2,1-3H3,(H,27,31)(H,28,32)
InChIKeyJUHCJISKVVEIJT-UHFFFAOYSA-N
XLogP3.88
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.58
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl 4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl N-[[3-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate
CID 56611439
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 60601996
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl N-methylcarbamate
CID 23548893
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
tert-butyl N-[[4-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate
CID 22285081
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (3R)-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]pyrrolidine-1-carboxylate
CID 153444626
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxycarbonylpiperazin-1-yl)propanoic acid
CID 171652265
benzyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]piperazine-1-carboxylate
CID 67447624
benzyl 4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]piperazine-1-carboxylate
CID 130303002
benzyl aziridine-1-carboxylate;silane
CID 158496499

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperazine-1-carboxylate (CID 22229204) is benzyl 4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)NCc1cccc(CNC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1.
What is the InChIKey of benzyl 4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperazine-1-carboxylate?
The InChIKey is JUHCJISKVVEIJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O5/c1-26(2,3)35-24(32)28-18-22-11-7-10-21(16-22)17-27-23(31)29-12-14-30(15-13-29)25(33)34-19-20-8-5-4-6-9-20/h4-11,16H,12-15,17-19H2,1-3H3,(H,27,31)(H,28,32).
What are the key properties of benzyl 4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperazine-1-carboxylate?
benzyl 4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 482.58 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 22229204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).