[4-[2-[3-methyl-3-(4-propan-2-yl-1,4-diazepan-1-yl)butoxy]propan-2-yl]phenyl]phosphane

C22H39N2OP — CID 154992837

IUPAC[4-[2-[3-methyl-3-(4-propan-2-yl-1,4-diazepan-1-yl)butoxy]propan-2-yl]phenyl]phosphane
SMILESCC(C)N1CCCN(C(C)(C)CCOC(C)(C)c2ccc(P)cc2)CC1
InChIInChI=1S/C22H39N2OP/c1-18(2)23-13-7-14-24(16-15-23)21(3,4)12-17-25-22(5,6)19-8-10-20(26)11-9-19/h8-11,18H,7,12-17,26H2,1-6H3
InChIKeyINIVCHQTUPSILM-UHFFFAOYSA-N
MW378.54 g/mol
LogP4.02
Rot. Bonds7

About [4-[2-[3-methyl-3-(4-propan-2-yl-1,4-diazepan-1-yl)butoxy]propan-2-yl]phenyl]phosphane

[4-[2-[3-methyl-3-(4-propan-2-yl-1,4-diazepan-1-yl)butoxy]propan-2-yl]phenyl]phosphane (PubChem CID 154992837) has the molecular formula C22H39N2OP and a molecular weight of 378.54 g/mol. Its IUPAC name is [4-[2-[3-methyl-3-(4-propan-2-yl-1,4-diazepan-1-yl)butoxy]propan-2-yl]phenyl]phosphane.

Molecular Properties

Compound Name[4-[2-[3-methyl-3-(4-propan-2-yl-1,4-diazepan-1-yl)butoxy]propan-2-yl]phenyl]phosphane
PubChem CID154992837
Molecular FormulaC22H39N2OP
Molecular Weight378.54 g/mol
Exact Mass378.28
IUPAC Name[4-[2-[3-methyl-3-(4-propan-2-yl-1,4-diazepan-1-yl)butoxy]propan-2-yl]phenyl]phosphane
SMILESCC(C)N1CCCN(C(C)(C)CCOC(C)(C)c2ccc(P)cc2)CC1
InChIInChI=1S/C22H39N2OP/c1-18(2)23-13-7-14-24(16-15-23)21(3,4)12-17-25-22(5,6)19-8-10-20(26)11-9-19/h8-11,18H,7,12-17,26H2,1-6H3
InChIKeyINIVCHQTUPSILM-UHFFFAOYSA-N
XLogP4.02
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-propan-2-yl-4-(trifluoromethyl)-1,4-diazepane
CID 155312343
2-methyl-2-(4-propan-2-ylpiperazin-1-yl)propan-1-amine
CID 43585088
1-(2,7-dimethyloct-5-en-2-yl)-4-propan-2-ylpiperazine
CID 167599517
1-[2-methyl-4-(4-propan-2-yloxycyclohexyl)butan-2-yl]-4-propan-2-ylpiperazine
CID 170372805
1-(2,4,4,6,6-pentamethylheptan-2-yl)-4-propan-2-ylpiperazine
CID 167181196
1-fluoro-4-propan-2-yl-1,4-diazepane
CID 155701545
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
4-propan-2-yl-N-[4-(trifluoromethyl)phenyl]piperazin-1-amine
CID 140517449
1-tert-butyl-4-methyl-1,4-diazepane;1-tert-butyl-4-methylpiperazine;1-propan-2-ylpiperidine
CID 161180929
1-(2,5-dimethyl-5-pyrrolidin-1-ylhexan-2-yl)piperidine
CID 155467667
1-tert-butyl-4-[2,5-dimethyl-5-(1-propan-2-ylpiperidin-4-yl)hexan-2-yl]piperazine
CID 138623766
1-tert-butylazepane;1-tert-butylazetidine;1-tert-butyl-1,4-diazepane;1-tert-butylpiperazine;1-tert-butylpiperidine;propane;1-propan-2-ylpyrrolidine
CID 159843744

Frequently Asked Questions

What is the IUPAC name of [4-[2-[3-methyl-3-(4-propan-2-yl-1,4-diazepan-1-yl)butoxy]propan-2-yl]phenyl]phosphane?
The IUPAC name of [4-[2-[3-methyl-3-(4-propan-2-yl-1,4-diazepan-1-yl)butoxy]propan-2-yl]phenyl]phosphane (CID 154992837) is [4-[2-[3-methyl-3-(4-propan-2-yl-1,4-diazepan-1-yl)butoxy]propan-2-yl]phenyl]phosphane.
What is the SMILES notation for [4-[2-[3-methyl-3-(4-propan-2-yl-1,4-diazepan-1-yl)butoxy]propan-2-yl]phenyl]phosphane?
The canonical SMILES for [4-[2-[3-methyl-3-(4-propan-2-yl-1,4-diazepan-1-yl)butoxy]propan-2-yl]phenyl]phosphane is CC(C)N1CCCN(C(C)(C)CCOC(C)(C)c2ccc(P)cc2)CC1.
What is the InChIKey of [4-[2-[3-methyl-3-(4-propan-2-yl-1,4-diazepan-1-yl)butoxy]propan-2-yl]phenyl]phosphane?
The InChIKey is INIVCHQTUPSILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N2OP/c1-18(2)23-13-7-14-24(16-15-23)21(3,4)12-17-25-22(5,6)19-8-10-20(26)11-9-19/h8-11,18H,7,12-17,26H2,1-6H3.
What are the key properties of [4-[2-[3-methyl-3-(4-propan-2-yl-1,4-diazepan-1-yl)butoxy]propan-2-yl]phenyl]phosphane?
[4-[2-[3-methyl-3-(4-propan-2-yl-1,4-diazepan-1-yl)butoxy]propan-2-yl]phenyl]phosphane has a molecular weight of 378.54 g/mol, XLogP of 4.02, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[3-methyl-3-(4-propan-2-yl-1,4-diazepan-1-yl)butoxy]propan-2-yl]phenyl]phosphane is sourced from PubChem (CID 154992837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).