tert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate

C21H27BrN2O2 — CID 171396794

IUPACtert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(Cc2ccc3c(Br)cccc3c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H27BrN2O2/c1-15-13-23(10-11-24(15)20(25)26-21(2,3)4)14-16-8-9-18-17(12-16)6-5-7-19(18)22/h5-9,12,15H,10-11,13-14H2,1-4H3
InChIKeyHKZQJOBCNUYRCW-UHFFFAOYSA-N
MW419.36 g/mol
LogP5.04
Rot. Bonds2

About tert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 171396794) has the molecular formula C21H27BrN2O2 and a molecular weight of 419.36 g/mol. Its IUPAC name is tert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
PubChem CID171396794
Molecular FormulaC21H27BrN2O2
Molecular Weight419.36 g/mol
Exact Mass418.13
IUPAC Nametert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(Cc2ccc3c(Br)cccc3c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H27BrN2O2/c1-15-13-23(10-11-24(15)20(25)26-21(2,3)4)14-16-8-9-18-17(12-16)6-5-7-19(18)22/h5-9,12,15H,10-11,13-14H2,1-4H3
InChIKeyHKZQJOBCNUYRCW-UHFFFAOYSA-N
XLogP5.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.36
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 139292203
tert-butyl 4-[(2-bromo-6-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 171118478
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851
2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid
CID 68947115
tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 169422602
tert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 168509822
tert-butyl (2R)-4-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate
CID 169408791
tert-butyl 4-[(3-bromo-5-phenylmethoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 171383380
(2R)-4-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440493
tert-butyl (2R)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 176508059
2-[3-methoxy-4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetic acid
CID 67127754

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate (CID 171396794) is tert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate is CC1CN(Cc2ccc3c(Br)cccc3c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is HKZQJOBCNUYRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN2O2/c1-15-13-23(10-11-24(15)20(25)26-21(2,3)4)14-16-8-9-18-17(12-16)6-5-7-19(18)22/h5-9,12,15H,10-11,13-14H2,1-4H3.
What are the key properties of tert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 419.36 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 171396794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).