benzyl 3-[[bis[(4-methoxyphenyl)methyl]amino]methyl]piperazine-1-carboxylate

C29H35N3O4 — CID 177261956

IUPACbenzyl 3-[[bis[(4-methoxyphenyl)methyl]amino]methyl]piperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)CC2CN(C(=O)OCc3ccccc3)CCN2)cc1
InChIInChI=1S/C29H35N3O4/c1-34-27-12-8-23(9-13-27)18-31(19-24-10-14-28(35-2)15-11-24)20-26-21-32(17-16-30-26)29(33)36-22-25-6-4-3-5-7-25/h3-15,26,30H,16-22H2,1-2H3
InChIKeyXMSKBLSIEVLNCS-UHFFFAOYSA-N
MW489.62 g/mol
LogP4.32
Rot. Bonds10

About benzyl 3-[[bis[(4-methoxyphenyl)methyl]amino]methyl]piperazine-1-carboxylate

benzyl 3-[[bis[(4-methoxyphenyl)methyl]amino]methyl]piperazine-1-carboxylate (PubChem CID 177261956) has the molecular formula C29H35N3O4 and a molecular weight of 489.62 g/mol. Its IUPAC name is benzyl 3-[[bis[(4-methoxyphenyl)methyl]amino]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[bis[(4-methoxyphenyl)methyl]amino]methyl]piperazine-1-carboxylate
PubChem CID177261956
Molecular FormulaC29H35N3O4
Molecular Weight489.62 g/mol
Exact Mass489.26
IUPAC Namebenzyl 3-[[bis[(4-methoxyphenyl)methyl]amino]methyl]piperazine-1-carboxylate
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)CC2CN(C(=O)OCc3ccccc3)CCN2)cc1
InChIInChI=1S/C29H35N3O4/c1-34-27-12-8-23(9-13-27)18-31(19-24-10-14-28(35-2)15-11-24)20-26-21-32(17-16-30-26)29(33)36-22-25-6-4-3-5-7-25/h3-15,26,30H,16-22H2,1-2H3
InChIKeyXMSKBLSIEVLNCS-UHFFFAOYSA-N
XLogP4.32
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 3-benzylpiperazine-1-carboxylate;hydrochloride
CID 75088473
benzyl (3R)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072616
benzyl 3-(cyclopropyloxymethyl)piperazine-1-carboxylate
CID 175550665
1-O-benzyl 3-O-methyl (3S)-piperazine-1,3-dicarboxylate;hydrochloride
CID 45072570
1-O-benzyl 3-O-methyl (3R)-piperazine-1,3-dicarboxylate;hydrochloride
CID 45072569
benzyl (3R)-3-propan-2-ylpiperazine-1-carboxylate
CID 45072623
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
benzyl (3R)-3-[2-[(6-methoxycarbonyl-3-pyridinyl)oxy]ethyl]piperazine-1-carboxylate
CID 91394380
benzyl (3R)-3-[2-(4-fluoro-3-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate
CID 90712057
benzyl (3R)-3-[2-(3-fluoro-4-methoxycarbonylphenoxy)ethyl]piperazine-1-carboxylate
CID 91409974
benzyl (3R)-3-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazine-1-carboxylate
CID 91254169
benzyl 3-(pent-4-enoxymethyl)piperazine-1-carboxylate
CID 170562977

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[bis[(4-methoxyphenyl)methyl]amino]methyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 3-[[bis[(4-methoxyphenyl)methyl]amino]methyl]piperazine-1-carboxylate (CID 177261956) is benzyl 3-[[bis[(4-methoxyphenyl)methyl]amino]methyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 3-[[bis[(4-methoxyphenyl)methyl]amino]methyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 3-[[bis[(4-methoxyphenyl)methyl]amino]methyl]piperazine-1-carboxylate is COc1ccc(CN(Cc2ccc(OC)cc2)CC2CN(C(=O)OCc3ccccc3)CCN2)cc1.
What is the InChIKey of benzyl 3-[[bis[(4-methoxyphenyl)methyl]amino]methyl]piperazine-1-carboxylate?
The InChIKey is XMSKBLSIEVLNCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O4/c1-34-27-12-8-23(9-13-27)18-31(19-24-10-14-28(35-2)15-11-24)20-26-21-32(17-16-30-26)29(33)36-22-25-6-4-3-5-7-25/h3-15,26,30H,16-22H2,1-2H3.
What are the key properties of benzyl 3-[[bis[(4-methoxyphenyl)methyl]amino]methyl]piperazine-1-carboxylate?
benzyl 3-[[bis[(4-methoxyphenyl)methyl]amino]methyl]piperazine-1-carboxylate has a molecular weight of 489.62 g/mol, XLogP of 4.32, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[bis[(4-methoxyphenyl)methyl]amino]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 177261956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).