[3-[2-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-cyclopropylphosphanyl-1,2-benzoxazol-7-yl]methanamine

C24H30ClN4OP — CID 143570631

IUPAC[3-[2-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-cyclopropylphosphanyl-1,2-benzoxazol-7-yl]methanamine
SMILESNCc1c(PC2CC2)ccc2c(CCC3CCN(Cc4ccc(Cl)cn4)CC3)noc12
InChIInChI=1S/C24H30ClN4OP/c25-17-2-3-18(27-14-17)15-29-11-9-16(10-12-29)1-7-22-20-6-8-23(31-19-4-5-19)21(13-26)24(20)30-28-22/h2-3,6,8,14,16,19,31H,1,4-5,7,9-13,15,26H2
InChIKeyIFIJDJGMNJEWEW-UHFFFAOYSA-N
MW456.96 g/mol
LogP4.65
Rot. Bonds8

About [3-[2-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-cyclopropylphosphanyl-1,2-benzoxazol-7-yl]methanamine

[3-[2-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-cyclopropylphosphanyl-1,2-benzoxazol-7-yl]methanamine (PubChem CID 143570631) has the molecular formula C24H30ClN4OP and a molecular weight of 456.96 g/mol. Its IUPAC name is [3-[2-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-cyclopropylphosphanyl-1,2-benzoxazol-7-yl]methanamine.

Molecular Properties

Compound Name[3-[2-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-cyclopropylphosphanyl-1,2-benzoxazol-7-yl]methanamine
PubChem CID143570631
Molecular FormulaC24H30ClN4OP
Molecular Weight456.96 g/mol
Exact Mass456.18
IUPAC Name[3-[2-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-cyclopropylphosphanyl-1,2-benzoxazol-7-yl]methanamine
SMILESNCc1c(PC2CC2)ccc2c(CCC3CCN(Cc4ccc(Cl)cn4)CC3)noc12
InChIInChI=1S/C24H30ClN4OP/c25-17-2-3-18(27-14-17)15-29-11-9-16(10-12-29)1-7-22-20-6-8-23(31-19-4-5-19)21(13-26)24(20)30-28-22/h2-3,6,8,14,16,19,31H,1,4-5,7,9-13,15,26H2
InChIKeyIFIJDJGMNJEWEW-UHFFFAOYSA-N
XLogP4.65
TPSA68.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.96
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-cyclopropylphosphanyl-1,2-benzoxazol-7-yl]methanamine?
The IUPAC name of [3-[2-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-cyclopropylphosphanyl-1,2-benzoxazol-7-yl]methanamine (CID 143570631) is [3-[2-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-cyclopropylphosphanyl-1,2-benzoxazol-7-yl]methanamine.
What is the SMILES notation for [3-[2-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-cyclopropylphosphanyl-1,2-benzoxazol-7-yl]methanamine?
The canonical SMILES for [3-[2-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-cyclopropylphosphanyl-1,2-benzoxazol-7-yl]methanamine is NCc1c(PC2CC2)ccc2c(CCC3CCN(Cc4ccc(Cl)cn4)CC3)noc12.
What is the InChIKey of [3-[2-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-cyclopropylphosphanyl-1,2-benzoxazol-7-yl]methanamine?
The InChIKey is IFIJDJGMNJEWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN4OP/c25-17-2-3-18(27-14-17)15-29-11-9-16(10-12-29)1-7-22-20-6-8-23(31-19-4-5-19)21(13-26)24(20)30-28-22/h2-3,6,8,14,16,19,31H,1,4-5,7,9-13,15,26H2.
What are the key properties of [3-[2-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-cyclopropylphosphanyl-1,2-benzoxazol-7-yl]methanamine?
[3-[2-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-cyclopropylphosphanyl-1,2-benzoxazol-7-yl]methanamine has a molecular weight of 456.96 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[1-[(5-chloro-2-pyridinyl)methyl]piperidin-4-yl]ethyl]-6-cyclopropylphosphanyl-1,2-benzoxazol-7-yl]methanamine is sourced from PubChem (CID 143570631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).