2-[(2-methylpiperidin-1-yl)-phenylmethyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide

C27H32N3OP — CID 130439072

IUPAC2-[(2-methylpiperidin-1-yl)-phenylmethyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide
SMILESCC1CCCCN1C(c1ccccc1)P1(=O)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C27H32N3OP/c1-23-13-11-12-20-28(23)27(24-14-5-2-6-15-24)32(31)29(25-16-7-3-8-17-25)21-22-30(32)26-18-9-4-10-19-26/h2-10,14-19,23,27H,11-13,20-22H2,1H3
InChIKeyTXUZQLKEWJESEG-UHFFFAOYSA-N
MW445.55 g/mol
LogP6.78
Rot. Bonds5

About 2-[(2-methylpiperidin-1-yl)-phenylmethyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide

2-[(2-methylpiperidin-1-yl)-phenylmethyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide (PubChem CID 130439072) has the molecular formula C27H32N3OP and a molecular weight of 445.55 g/mol. Its IUPAC name is 2-[(2-methylpiperidin-1-yl)-phenylmethyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide.

Molecular Properties

Compound Name2-[(2-methylpiperidin-1-yl)-phenylmethyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide
PubChem CID130439072
Molecular FormulaC27H32N3OP
Molecular Weight445.55 g/mol
Exact Mass445.23
IUPAC Name2-[(2-methylpiperidin-1-yl)-phenylmethyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide
SMILESCC1CCCCN1C(c1ccccc1)P1(=O)N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C27H32N3OP/c1-23-13-11-12-20-28(23)27(24-14-5-2-6-15-24)32(31)29(25-16-7-3-8-17-25)21-22-30(32)26-18-9-4-10-19-26/h2-10,14-19,23,27H,11-13,20-22H2,1H3
InChIKeyTXUZQLKEWJESEG-UHFFFAOYSA-N
XLogP6.78
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.55
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2R)-2-methylpiperidin-1-yl]-2-phenylacetic acid
CID 1091381
2-methyl-1-[(1S)-1-phenylethyl]pyrrolidine
CID 141078428
1,3-diphenyl-2-[piperidin-1-yl(thiophen-2-yl)methyl]-1,3,2λ5-diazaphospholidine 2-oxide
CID 130439059
4-[(4-methoxyphenyl)-(2-oxo-1,3-diphenyl-1,3,2λ5-diazaphospholidin-2-yl)methyl]-1,4-thiazinane 1,1-dioxide
CID 130445023
3-(3-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid
CID 82133126
3-(2-methylphenyl)-3-(2-methylpiperidin-1-yl)propanoic acid
CID 82133125
(2S)-2-phenyl-1-propan-2-ylpiperidine
CID 140931618
2-amino-1-(2-methylpiperidin-1-yl)-2-phenylethanone
CID 24694891
2-[(2-methylphenyl)-(4-methylpiperazin-1-yl)methyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide
CID 130439087
2-(2-methylpyrrolidin-1-yl)-1-phenylbutan-1-amine
CID 54882608
ethane;2-methyl-1-propan-2-ylpiperidine
CID 143195459
2-methyl-1-propan-2-ylazepane
CID 66910895

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpiperidin-1-yl)-phenylmethyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide?
The IUPAC name of 2-[(2-methylpiperidin-1-yl)-phenylmethyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide (CID 130439072) is 2-[(2-methylpiperidin-1-yl)-phenylmethyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide.
What is the SMILES notation for 2-[(2-methylpiperidin-1-yl)-phenylmethyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide?
The canonical SMILES for 2-[(2-methylpiperidin-1-yl)-phenylmethyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide is CC1CCCCN1C(c1ccccc1)P1(=O)N(c2ccccc2)CCN1c1ccccc1.
What is the InChIKey of 2-[(2-methylpiperidin-1-yl)-phenylmethyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide?
The InChIKey is TXUZQLKEWJESEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N3OP/c1-23-13-11-12-20-28(23)27(24-14-5-2-6-15-24)32(31)29(25-16-7-3-8-17-25)21-22-30(32)26-18-9-4-10-19-26/h2-10,14-19,23,27H,11-13,20-22H2,1H3.
What are the key properties of 2-[(2-methylpiperidin-1-yl)-phenylmethyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide?
2-[(2-methylpiperidin-1-yl)-phenylmethyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide has a molecular weight of 445.55 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpiperidin-1-yl)-phenylmethyl]-1,3-diphenyl-1,3,2λ5-diazaphospholidine 2-oxide is sourced from PubChem (CID 130439072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).