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

C26H35N3O5 — CID 130303002

IUPACbenzyl 4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]piperazine-1-carboxylate
SMILESCOc1cc(N2CCN(C(=O)OCc3ccccc3)CC2)ccc1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C26H35N3O5/c1-26(2,3)34-24(30)27-13-12-21-10-11-22(18-23(21)32-4)28-14-16-29(17-15-28)25(31)33-19-20-8-6-5-7-9-20/h5-11,18H,12-17,19H2,1-4H3,(H,27,30)
InChIKeyBNJGQIAWCLSCLR-UHFFFAOYSA-N
MW469.58 g/mol
LogP4.22
Rot. Bonds7

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

benzyl 4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]piperazine-1-carboxylate (PubChem CID 130303002) has the molecular formula C26H35N3O5 and a molecular weight of 469.58 g/mol. Its IUPAC name is benzyl 4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]piperazine-1-carboxylate
PubChem CID130303002
Molecular FormulaC26H35N3O5
Molecular Weight469.58 g/mol
Exact Mass469.26
IUPAC Namebenzyl 4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]piperazine-1-carboxylate
SMILESCOc1cc(N2CCN(C(=O)OCc3ccccc3)CC2)ccc1CCNC(=O)OC(C)(C)C
InChIInChI=1S/C26H35N3O5/c1-26(2,3)34-24(30)27-13-12-21-10-11-22(18-23(21)32-4)28-14-16-29(17-15-28)25(31)33-19-20-8-6-5-7-9-20/h5-11,18H,12-17,19H2,1-4H3,(H,27,30)
InChIKeyBNJGQIAWCLSCLR-UHFFFAOYSA-N
XLogP4.22
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.58
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 22229204
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-5-piperidin-1-ylphenyl]piperazine-1-carboxylate
CID 130451103
benzyl 4-[3,4-bis(methoxymethoxy)phenyl]piperazine-1-carboxylate
CID 176656702
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(phenylmethoxycarbonylamino)benzoic acid
CID 165498809
benzyl 4-[4-(2-aminoethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 164518045
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl aziridine-1-carboxylate;silane
CID 158496499
N-benzyl-4-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 110363825
benzyl 6-iodo-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 66992993
benzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate
CID 59419487
benzyl 4-[1-cyano-2-[3-methyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-6,11-dihydro-5H-pyrazolo[5,1-b][1,3]benzodiazepin-8-yl]piperazine-1-carboxylate
CID 170553225
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]piperazine-1-carboxylate (CID 130303002) is benzyl 4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]piperazine-1-carboxylate is COc1cc(N2CCN(C(=O)OCc3ccccc3)CC2)ccc1CCNC(=O)OC(C)(C)C.
What is the InChIKey of benzyl 4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]piperazine-1-carboxylate?
The InChIKey is BNJGQIAWCLSCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5/c1-26(2,3)34-24(30)27-13-12-21-10-11-22(18-23(21)32-4)28-14-16-29(17-15-28)25(31)33-19-20-8-6-5-7-9-20/h5-11,18H,12-17,19H2,1-4H3,(H,27,30).
What are the key properties of benzyl 4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]piperazine-1-carboxylate?
benzyl 4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]piperazine-1-carboxylate has a molecular weight of 469.58 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 130303002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).