tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazine-1-carboxylate

C29H42N4O2 — CID 53385358

IUPACtert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazine-1-carboxylate
SMILESCc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)ccc1N1CCN(Cc2ccccc2)[C@@H](C)C1
InChIInChI=1S/C29H42N4O2/c1-22-18-26(33-17-16-32(20-24(33)3)28(34)35-29(4,5)6)12-13-27(22)31-15-14-30(23(2)19-31)21-25-10-8-7-9-11-25/h7-13,18,23-24H,14-17,19-21H2,1-6H3/t23-,24-/m0/s1
InChIKeyGELKVYRNSGANKT-ZEQRLZLVSA-N
MW478.68 g/mol
LogP5.15
Rot. Bonds4

About tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazine-1-carboxylate (PubChem CID 53385358) has the molecular formula C29H42N4O2 and a molecular weight of 478.68 g/mol. Its IUPAC name is tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazine-1-carboxylate
PubChem CID53385358
Molecular FormulaC29H42N4O2
Molecular Weight478.68 g/mol
Exact Mass478.33
IUPAC Nametert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazine-1-carboxylate
SMILESCc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)ccc1N1CCN(Cc2ccccc2)[C@@H](C)C1
InChIInChI=1S/C29H42N4O2/c1-22-18-26(33-17-16-32(20-24(33)3)28(34)35-29(4,5)6)12-13-27(22)31-15-14-30(23(2)19-31)21-25-10-8-7-9-11-25/h7-13,18,23-24H,14-17,19-21H2,1-6H3/t23-,24-/m0/s1
InChIKeyGELKVYRNSGANKT-ZEQRLZLVSA-N
XLogP5.15
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate
CID 53385410
(3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-N-ethyl-3-methylpiperazine-1-carboxamide
CID 53385476
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 170919256
tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl (3S)-4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 142482953
2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072538
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazine-1-carboxylate (CID 53385358) is tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazine-1-carboxylate is Cc1cc(N2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)ccc1N1CCN(Cc2ccccc2)[C@@H](C)C1.
What is the InChIKey of tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is GELKVYRNSGANKT-ZEQRLZLVSA-N. The full InChI is InChI=1S/C29H42N4O2/c1-22-18-26(33-17-16-32(20-24(33)3)28(34)35-29(4,5)6)12-13-27(22)31-15-14-30(23(2)19-31)21-25-10-8-7-9-11-25/h7-13,18,23-24H,14-17,19-21H2,1-6H3/t23-,24-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 478.68 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-methylphenyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 53385358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).