N-[2-di(propan-2-yloxy)phosphoryl-1-(3,4,5-trimethoxyphenyl)ethyl]pyridin-3-amine

C22H33N2O6P — CID 10114973

IUPACN-[2-di(propan-2-yloxy)phosphoryl-1-(3,4,5-trimethoxyphenyl)ethyl]pyridin-3-amine
SMILESCOc1cc(C(CP(=O)(OC(C)C)OC(C)C)Nc2cccnc2)cc(OC)c1OC
InChIInChI=1S/C22H33N2O6P/c1-15(2)29-31(25,30-16(3)4)14-19(24-18-9-8-10-23-13-18)17-11-20(26-5)22(28-7)21(12-17)27-6/h8-13,15-16,19,24H,14H2,1-7H3
InChIKeyDNFHYQFWMFZUAP-UHFFFAOYSA-N
MW452.49 g/mol
LogP5.30
Rot. Bonds12

About N-[2-di(propan-2-yloxy)phosphoryl-1-(3,4,5-trimethoxyphenyl)ethyl]pyridin-3-amine

N-[2-di(propan-2-yloxy)phosphoryl-1-(3,4,5-trimethoxyphenyl)ethyl]pyridin-3-amine (PubChem CID 10114973) has the molecular formula C22H33N2O6P and a molecular weight of 452.49 g/mol. Its IUPAC name is N-[2-di(propan-2-yloxy)phosphoryl-1-(3,4,5-trimethoxyphenyl)ethyl]pyridin-3-amine.

Molecular Properties

Compound NameN-[2-di(propan-2-yloxy)phosphoryl-1-(3,4,5-trimethoxyphenyl)ethyl]pyridin-3-amine
PubChem CID10114973
Molecular FormulaC22H33N2O6P
Molecular Weight452.49 g/mol
Exact Mass452.21
IUPAC NameN-[2-di(propan-2-yloxy)phosphoryl-1-(3,4,5-trimethoxyphenyl)ethyl]pyridin-3-amine
SMILESCOc1cc(C(CP(=O)(OC(C)C)OC(C)C)Nc2cccnc2)cc(OC)c1OC
InChIInChI=1S/C22H33N2O6P/c1-15(2)29-31(25,30-16(3)4)14-19(24-18-9-8-10-23-13-18)17-11-20(26-5)22(28-7)21(12-17)27-6/h8-13,15-16,19,24H,14H2,1-7H3
InChIKeyDNFHYQFWMFZUAP-UHFFFAOYSA-N
XLogP5.30
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-di(propan-2-yloxy)phosphoryl-1-(3,4,5-trimethoxyphenyl)ethyl]pyridin-3-amine?
The IUPAC name of N-[2-di(propan-2-yloxy)phosphoryl-1-(3,4,5-trimethoxyphenyl)ethyl]pyridin-3-amine (CID 10114973) is N-[2-di(propan-2-yloxy)phosphoryl-1-(3,4,5-trimethoxyphenyl)ethyl]pyridin-3-amine.
What is the SMILES notation for N-[2-di(propan-2-yloxy)phosphoryl-1-(3,4,5-trimethoxyphenyl)ethyl]pyridin-3-amine?
The canonical SMILES for N-[2-di(propan-2-yloxy)phosphoryl-1-(3,4,5-trimethoxyphenyl)ethyl]pyridin-3-amine is COc1cc(C(CP(=O)(OC(C)C)OC(C)C)Nc2cccnc2)cc(OC)c1OC.
What is the InChIKey of N-[2-di(propan-2-yloxy)phosphoryl-1-(3,4,5-trimethoxyphenyl)ethyl]pyridin-3-amine?
The InChIKey is DNFHYQFWMFZUAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N2O6P/c1-15(2)29-31(25,30-16(3)4)14-19(24-18-9-8-10-23-13-18)17-11-20(26-5)22(28-7)21(12-17)27-6/h8-13,15-16,19,24H,14H2,1-7H3.
What are the key properties of N-[2-di(propan-2-yloxy)phosphoryl-1-(3,4,5-trimethoxyphenyl)ethyl]pyridin-3-amine?
N-[2-di(propan-2-yloxy)phosphoryl-1-(3,4,5-trimethoxyphenyl)ethyl]pyridin-3-amine has a molecular weight of 452.49 g/mol, XLogP of 5.30, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-di(propan-2-yloxy)phosphoryl-1-(3,4,5-trimethoxyphenyl)ethyl]pyridin-3-amine is sourced from PubChem (CID 10114973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).