N-[1,3-bis(diethoxyphosphoryl)-3-methylbutyl]-4-methylpiperazin-1-amine

C18H41N3O6P2 — CID 135009838

IUPACN-[1,3-bis(diethoxyphosphoryl)-3-methylbutyl]-4-methylpiperazin-1-amine
SMILESCCOP(=O)(OCC)C(CC(C)(C)P(=O)(OCC)OCC)NN1CCN(C)CC1
InChIInChI=1S/C18H41N3O6P2/c1-8-24-28(22,25-9-2)17(19-21-14-12-20(7)13-15-21)16-18(5,6)29(23,26-10-3)27-11-4/h17,19H,8-16H2,1-7H3
InChIKeyUHBUVUYBUGOLJB-UHFFFAOYSA-N
MW457.49 g/mol
LogP3.77
Rot. Bonds14

About N-[1,3-bis(diethoxyphosphoryl)-3-methylbutyl]-4-methylpiperazin-1-amine

N-[1,3-bis(diethoxyphosphoryl)-3-methylbutyl]-4-methylpiperazin-1-amine (PubChem CID 135009838) has the molecular formula C18H41N3O6P2 and a molecular weight of 457.49 g/mol. Its IUPAC name is N-[1,3-bis(diethoxyphosphoryl)-3-methylbutyl]-4-methylpiperazin-1-amine.

Molecular Properties

Compound NameN-[1,3-bis(diethoxyphosphoryl)-3-methylbutyl]-4-methylpiperazin-1-amine
PubChem CID135009838
Molecular FormulaC18H41N3O6P2
Molecular Weight457.49 g/mol
Exact Mass457.25
IUPAC NameN-[1,3-bis(diethoxyphosphoryl)-3-methylbutyl]-4-methylpiperazin-1-amine
SMILESCCOP(=O)(OCC)C(CC(C)(C)P(=O)(OCC)OCC)NN1CCN(C)CC1
InChIInChI=1S/C18H41N3O6P2/c1-8-24-28(22,25-9-2)17(19-21-14-12-20(7)13-15-21)16-18(5,6)29(23,26-10-3)27-11-4/h17,19H,8-16H2,1-7H3
InChIKeyUHBUVUYBUGOLJB-UHFFFAOYSA-N
XLogP3.77
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[1,3-bis(diethoxyphosphoryl)butyl]-4-methylpiperazin-1-amine
CID 135009834
N'-[1,3-bis(diethoxyphosphoryl)-3-methylbutyl]acetohydrazide
CID 135009230
N-[ethoxy-(4-methylpiperazin-1-yl)phosphoryl]-N-methylmethanamine
CID 126613480
N-(1-cyclopropyl-2-methoxyethyl)-4-methylpiperazin-1-amine
CID 83009596
2-[ethoxy(propan-2-yloxy)phosphoryl]propan-2-ol
CID 12012614
2-diethoxyphosphoryl-4-methylpentan-2-amine
CID 14742051
N-(2-ethoxyethyl)-4-methylpiperazin-1-amine
CID 83022417
2-N-(4-methylpiperazin-1-yl)butane-1,2-diamine
CID 83011257
4-methyl-N-(4-methylpentan-2-yl)piperazin-1-amine
CID 83010481
3,3-dimethoxy-2-methyl-2-N-(4-methylpiperazin-1-yl)propane-1,2-diamine
CID 83011458
N-[1-(4-ethoxyphenyl)ethyl]-4-methylpiperazin-1-amine
CID 83009089
tert-butyl N-[5-methoxy-4-[(4-methylpiperazin-1-yl)amino]pentyl]carbamate
CID 103390751

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis(diethoxyphosphoryl)-3-methylbutyl]-4-methylpiperazin-1-amine?
The IUPAC name of N-[1,3-bis(diethoxyphosphoryl)-3-methylbutyl]-4-methylpiperazin-1-amine (CID 135009838) is N-[1,3-bis(diethoxyphosphoryl)-3-methylbutyl]-4-methylpiperazin-1-amine.
What is the SMILES notation for N-[1,3-bis(diethoxyphosphoryl)-3-methylbutyl]-4-methylpiperazin-1-amine?
The canonical SMILES for N-[1,3-bis(diethoxyphosphoryl)-3-methylbutyl]-4-methylpiperazin-1-amine is CCOP(=O)(OCC)C(CC(C)(C)P(=O)(OCC)OCC)NN1CCN(C)CC1.
What is the InChIKey of N-[1,3-bis(diethoxyphosphoryl)-3-methylbutyl]-4-methylpiperazin-1-amine?
The InChIKey is UHBUVUYBUGOLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H41N3O6P2/c1-8-24-28(22,25-9-2)17(19-21-14-12-20(7)13-15-21)16-18(5,6)29(23,26-10-3)27-11-4/h17,19H,8-16H2,1-7H3.
What are the key properties of N-[1,3-bis(diethoxyphosphoryl)-3-methylbutyl]-4-methylpiperazin-1-amine?
N-[1,3-bis(diethoxyphosphoryl)-3-methylbutyl]-4-methylpiperazin-1-amine has a molecular weight of 457.49 g/mol, XLogP of 3.77, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-bis(diethoxyphosphoryl)-3-methylbutyl]-4-methylpiperazin-1-amine is sourced from PubChem (CID 135009838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).