1-(2-benzhydryloxyethyl)-1,4-diazepane;(2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethylpiperazine;bis([2-chloroethoxy(phenyl)methyl]benzene);ethane

C87H132Cl2N4O4 — CID 159295122

IUPAC1-(2-benzhydryloxyethyl)-1,4-diazepane;(2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethylpiperazine;bis([2-chloroethoxy(phenyl)methyl]benzene);ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.C[C@@H]1CN(CCOC(c2ccccc2)c2ccccc2)[C@@H](C)CN1.ClCCOC(c1ccccc1)c1ccccc1.ClCCOC(c1ccccc1)c1ccccc1.c1ccc(C(OCCN2CCCNCC2)c2ccccc2)cc1
InChIInChI=1S/C21H28N2O.C20H26N2O.2C15H15ClO.8C2H6/c1-17-16-23(18(2)15-22-17)13-14-24-21(19-9-5-3-6-10-19)20-11-7-4-8-12-20;1-3-8-18(9-4-1)20(19-10-5-2-6-11-19)23-17-16-22-14-7-12-21-13-15-22;2*16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14;8*1-2/h3-12,17-18,21-22H,13-16H2,1-2H3;1-6,8-11,20-21H,7,12-17H2;2*1-10,15H,11-12H2;8*1-2H3/t17-,18+;;;;;;;;;;;/m1.........../s1
InChIKeyLAPSCOATNDRZOA-QCEFRFNHSA-N
MW1368.94 g/mol
LogP22.84
Rot. Bonds22

About 1-(2-benzhydryloxyethyl)-1,4-diazepane;(2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethylpiperazine;bis([2-chloroethoxy(phenyl)methyl]benzene);ethane

1-(2-benzhydryloxyethyl)-1,4-diazepane;(2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethylpiperazine;bis([2-chloroethoxy(phenyl)methyl]benzene);ethane (PubChem CID 159295122) has the molecular formula C87H132Cl2N4O4 and a molecular weight of 1368.94 g/mol. Its IUPAC name is 1-(2-benzhydryloxyethyl)-1,4-diazepane;(2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethylpiperazine;bis([2-chloroethoxy(phenyl)methyl]benzene);ethane.

Molecular Properties

Compound Name1-(2-benzhydryloxyethyl)-1,4-diazepane;(2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethylpiperazine;bis([2-chloroethoxy(phenyl)methyl]benzene);ethane
PubChem CID159295122
Molecular FormulaC87H132Cl2N4O4
Molecular Weight1368.94 g/mol
Exact Mass1366.96
IUPAC Name1-(2-benzhydryloxyethyl)-1,4-diazepane;(2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethylpiperazine;bis([2-chloroethoxy(phenyl)methyl]benzene);ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.C[C@@H]1CN(CCOC(c2ccccc2)c2ccccc2)[C@@H](C)CN1.ClCCOC(c1ccccc1)c1ccccc1.ClCCOC(c1ccccc1)c1ccccc1.c1ccc(C(OCCN2CCCNCC2)c2ccccc2)cc1
InChIInChI=1S/C21H28N2O.C20H26N2O.2C15H15ClO.8C2H6/c1-17-16-23(18(2)15-22-17)13-14-24-21(19-9-5-3-6-10-19)20-11-7-4-8-12-20;1-3-8-18(9-4-1)20(19-10-5-2-6-11-19)23-17-16-22-14-7-12-21-13-15-22;2*16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14;8*1-2/h3-12,17-18,21-22H,13-16H2,1-2H3;1-6,8-11,20-21H,7,12-17H2;2*1-10,15H,11-12H2;8*1-2H3/t17-,18+;;;;;;;;;;;/m1.........../s1
InChIKeyLAPSCOATNDRZOA-QCEFRFNHSA-N
XLogP22.84
TPSA67.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms97
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001368.94
LogP ≤ 522.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-benzhydryloxyethyl)-1,4-diazepane;(2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethylpiperazine;bis([2-chloroethoxy(phenyl)methyl]benzene);ethane?
The IUPAC name of 1-(2-benzhydryloxyethyl)-1,4-diazepane;(2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethylpiperazine;bis([2-chloroethoxy(phenyl)methyl]benzene);ethane (CID 159295122) is 1-(2-benzhydryloxyethyl)-1,4-diazepane;(2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethylpiperazine;bis([2-chloroethoxy(phenyl)methyl]benzene);ethane.
What is the SMILES notation for 1-(2-benzhydryloxyethyl)-1,4-diazepane;(2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethylpiperazine;bis([2-chloroethoxy(phenyl)methyl]benzene);ethane?
The canonical SMILES for 1-(2-benzhydryloxyethyl)-1,4-diazepane;(2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethylpiperazine;bis([2-chloroethoxy(phenyl)methyl]benzene);ethane is CC.CC.CC.CC.CC.CC.CC.CC.C[C@@H]1CN(CCOC(c2ccccc2)c2ccccc2)[C@@H](C)CN1.ClCCOC(c1ccccc1)c1ccccc1.ClCCOC(c1ccccc1)c1ccccc1.c1ccc(C(OCCN2CCCNCC2)c2ccccc2)cc1.
What is the InChIKey of 1-(2-benzhydryloxyethyl)-1,4-diazepane;(2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethylpiperazine;bis([2-chloroethoxy(phenyl)methyl]benzene);ethane?
The InChIKey is LAPSCOATNDRZOA-QCEFRFNHSA-N. The full InChI is InChI=1S/C21H28N2O.C20H26N2O.2C15H15ClO.8C2H6/c1-17-16-23(18(2)15-22-17)13-14-24-21(19-9-5-3-6-10-19)20-11-7-4-8-12-20;1-3-8-18(9-4-1)20(19-10-5-2-6-11-19)23-17-16-22-14-7-12-21-13-15-22;2*16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14;8*1-2/h3-12,17-18,21-22H,13-16H2,1-2H3;1-6,8-11,20-21H,7,12-17H2;2*1-10,15H,11-12H2;8*1-2H3/t17-,18+;;;;;;;;;;;/m1.........../s1.
What are the key properties of 1-(2-benzhydryloxyethyl)-1,4-diazepane;(2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethylpiperazine;bis([2-chloroethoxy(phenyl)methyl]benzene);ethane?
1-(2-benzhydryloxyethyl)-1,4-diazepane;(2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethylpiperazine;bis([2-chloroethoxy(phenyl)methyl]benzene);ethane has a molecular weight of 1368.94 g/mol, XLogP of 22.84, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzhydryloxyethyl)-1,4-diazepane;(2S,5R)-1-(2-benzhydryloxyethyl)-2,5-dimethylpiperazine;bis([2-chloroethoxy(phenyl)methyl]benzene);ethane is sourced from PubChem (CID 159295122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).