1-[4-[2-[4-tert-butyl-2-[3-(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)-3-methylbutyl]-6-methylpiperazin-1-yl]ethoxy]butan-2-yl]-4-propan-2-yl-1,4-diazepane

C37H76N6O — CID 146528963

IUPAC1-[4-[2-[4-tert-butyl-2-[3-(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)-3-methylbutyl]-6-methylpiperazin-1-yl]ethoxy]butan-2-yl]-4-propan-2-yl-1,4-diazepane
SMILESCC(C)N1CCCN(C(C)CCOCCN2C(C)CN(C(C)(C)C)CC2CCC(C)(C)N2CC(C)N(C(C)C)C(C)C2)CC1
InChIInChI=1S/C37H76N6O/c1-29(2)38-18-14-19-39(21-20-38)31(5)16-23-44-24-22-42-32(6)25-40(36(9,10)11)28-35(42)15-17-37(12,13)41-26-33(7)43(30(3)4)34(8)27-41/h29-35H,14-28H2,1-13H3
InChIKeyGEQNHPLSNMTQBM-UHFFFAOYSA-N
MW621.06 g/mol
LogP5.73
Rot. Bonds13

About 1-[4-[2-[4-tert-butyl-2-[3-(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)-3-methylbutyl]-6-methylpiperazin-1-yl]ethoxy]butan-2-yl]-4-propan-2-yl-1,4-diazepane

1-[4-[2-[4-tert-butyl-2-[3-(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)-3-methylbutyl]-6-methylpiperazin-1-yl]ethoxy]butan-2-yl]-4-propan-2-yl-1,4-diazepane (PubChem CID 146528963) has the molecular formula C37H76N6O and a molecular weight of 621.06 g/mol. Its IUPAC name is 1-[4-[2-[4-tert-butyl-2-[3-(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)-3-methylbutyl]-6-methylpiperazin-1-yl]ethoxy]butan-2-yl]-4-propan-2-yl-1,4-diazepane.

Molecular Properties

Compound Name1-[4-[2-[4-tert-butyl-2-[3-(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)-3-methylbutyl]-6-methylpiperazin-1-yl]ethoxy]butan-2-yl]-4-propan-2-yl-1,4-diazepane
PubChem CID146528963
Molecular FormulaC37H76N6O
Molecular Weight621.06 g/mol
Exact Mass620.61
IUPAC Name1-[4-[2-[4-tert-butyl-2-[3-(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)-3-methylbutyl]-6-methylpiperazin-1-yl]ethoxy]butan-2-yl]-4-propan-2-yl-1,4-diazepane
SMILESCC(C)N1CCCN(C(C)CCOCCN2C(C)CN(C(C)(C)C)CC2CCC(C)(C)N2CC(C)N(C(C)C)C(C)C2)CC1
InChIInChI=1S/C37H76N6O/c1-29(2)38-18-14-19-39(21-20-38)31(5)16-23-44-24-22-42-32(6)25-40(36(9,10)11)28-35(42)15-17-37(12,13)41-26-33(7)43(30(3)4)34(8)27-41/h29-35H,14-28H2,1-13H3
InChIKeyGEQNHPLSNMTQBM-UHFFFAOYSA-N
XLogP5.73
TPSA28.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.06
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[2-[4-tert-butyl-2-[3-(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)-3-methylbutyl]-6-methylpiperazin-1-yl]ethoxy]butan-2-yl]-4-propan-2-yl-1,4-diazepane with MolForge

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Launch Full Analysis

Related Compounds

1-[2-methyl-4-(4-propan-2-yloxycyclohexyl)butan-2-yl]-4-propan-2-ylpiperazine
CID 170372805
[4-[2-[3-methyl-3-(4-propan-2-yl-1,4-diazepan-1-yl)butoxy]propan-2-yl]phenyl]phosphane
CID 154992837
1,2-dimethyl-4-[2-methyl-1-[(2S)-1-methyl-4-propan-2-ylpiperazin-2-yl]propan-2-yl]piperazine
CID 167093808
1-tert-butyl-4-[2,5-dimethyl-5-(1-propan-2-ylpiperidin-4-yl)hexan-2-yl]piperazine
CID 138623766
1-[2-(1-tert-butylpyrrolidin-3-yl)ethyl]-4-propan-2-ylpiperazine
CID 146520434
(2R,6R)-2,6-dimethyl-1-[5-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]hexan-2-yl]-4-propan-2-ylpiperazine
CID 166707730
5-(4-tert-butylpiperazin-1-yl)-2-methyl-N-propan-2-ylhexan-2-amine
CID 167254513
4-(4-tert-butylpiperazin-1-yl)-N-propan-2-ylpentan-1-amine
CID 62463195
1-tert-butyl-4,7-dimethyl-1,4,7-triazonane;1,4-dimethyl-7-propan-2-yl-1,4,7-triazonane
CID 158395030
(2S,6R)-1-(4-cyclohexylbutyl)-2,6-dimethyl-4-propan-2-ylpiperazine
CID 170569544
1-tert-butyl-4-[[1-[2,5-dimethyl-5-[4-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]piperazin-1-yl]hexan-2-yl]piperidin-4-yl]methyl]piperazine
CID 170018752
1-tert-butyl-4-methyl-1,4-diazepane;1-tert-butyl-4-methylpiperazine;1-propan-2-ylpiperidine
CID 161180929

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-tert-butyl-2-[3-(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)-3-methylbutyl]-6-methylpiperazin-1-yl]ethoxy]butan-2-yl]-4-propan-2-yl-1,4-diazepane?
The IUPAC name of 1-[4-[2-[4-tert-butyl-2-[3-(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)-3-methylbutyl]-6-methylpiperazin-1-yl]ethoxy]butan-2-yl]-4-propan-2-yl-1,4-diazepane (CID 146528963) is 1-[4-[2-[4-tert-butyl-2-[3-(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)-3-methylbutyl]-6-methylpiperazin-1-yl]ethoxy]butan-2-yl]-4-propan-2-yl-1,4-diazepane.
What is the SMILES notation for 1-[4-[2-[4-tert-butyl-2-[3-(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)-3-methylbutyl]-6-methylpiperazin-1-yl]ethoxy]butan-2-yl]-4-propan-2-yl-1,4-diazepane?
The canonical SMILES for 1-[4-[2-[4-tert-butyl-2-[3-(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)-3-methylbutyl]-6-methylpiperazin-1-yl]ethoxy]butan-2-yl]-4-propan-2-yl-1,4-diazepane is CC(C)N1CCCN(C(C)CCOCCN2C(C)CN(C(C)(C)C)CC2CCC(C)(C)N2CC(C)N(C(C)C)C(C)C2)CC1.
What is the InChIKey of 1-[4-[2-[4-tert-butyl-2-[3-(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)-3-methylbutyl]-6-methylpiperazin-1-yl]ethoxy]butan-2-yl]-4-propan-2-yl-1,4-diazepane?
The InChIKey is GEQNHPLSNMTQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H76N6O/c1-29(2)38-18-14-19-39(21-20-38)31(5)16-23-44-24-22-42-32(6)25-40(36(9,10)11)28-35(42)15-17-37(12,13)41-26-33(7)43(30(3)4)34(8)27-41/h29-35H,14-28H2,1-13H3.
What are the key properties of 1-[4-[2-[4-tert-butyl-2-[3-(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)-3-methylbutyl]-6-methylpiperazin-1-yl]ethoxy]butan-2-yl]-4-propan-2-yl-1,4-diazepane?
1-[4-[2-[4-tert-butyl-2-[3-(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)-3-methylbutyl]-6-methylpiperazin-1-yl]ethoxy]butan-2-yl]-4-propan-2-yl-1,4-diazepane has a molecular weight of 621.06 g/mol, XLogP of 5.73, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-tert-butyl-2-[3-(3,5-dimethyl-4-propan-2-ylpiperazin-1-yl)-3-methylbutyl]-6-methylpiperazin-1-yl]ethoxy]butan-2-yl]-4-propan-2-yl-1,4-diazepane is sourced from PubChem (CID 146528963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).