1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol

C27H53N3O4 — CID 59029909

IUPAC1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol
SMILESC/C(CC(C)C)=N\CCN(CC/N=C(\C)CC(C)C)CC(O)COCC(C)(C)COCC1CO1
InChIInChI=1S/C27H53N3O4/c1-21(2)13-23(5)28-9-11-30(12-10-29-24(6)14-22(3)4)15-25(31)16-32-19-27(7,8)20-33-17-26-18-34-26/h21-22,25-26,31H,9-20H2,1-8H3/b28-23+,29-24+
InChIKeyWVCKCEKSCCESCK-CJRSFPGISA-N
MW483.74 g/mol
LogP4.12
Rot. Bonds20

About 1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol

1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol (PubChem CID 59029909) has the molecular formula C27H53N3O4 and a molecular weight of 483.74 g/mol. Its IUPAC name is 1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol.

Molecular Properties

Compound Name1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol
PubChem CID59029909
Molecular FormulaC27H53N3O4
Molecular Weight483.74 g/mol
Exact Mass483.40
IUPAC Name1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol
SMILESC/C(CC(C)C)=N\CCN(CC/N=C(\C)CC(C)C)CC(O)COCC(C)(C)COCC1CO1
InChIInChI=1S/C27H53N3O4/c1-21(2)13-23(5)28-9-11-30(12-10-29-24(6)14-22(3)4)15-25(31)16-32-19-27(7,8)20-33-17-26-18-34-26/h21-22,25-26,31H,9-20H2,1-8H3/b28-23+,29-24+
InChIKeyWVCKCEKSCCESCK-CJRSFPGISA-N
XLogP4.12
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.74
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol?
The IUPAC name of 1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol (CID 59029909) is 1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol.
What is the SMILES notation for 1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol?
The canonical SMILES for 1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol is C/C(CC(C)C)=N\CCN(CC/N=C(\C)CC(C)C)CC(O)COCC(C)(C)COCC1CO1.
What is the InChIKey of 1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol?
The InChIKey is WVCKCEKSCCESCK-CJRSFPGISA-N. The full InChI is InChI=1S/C27H53N3O4/c1-21(2)13-23(5)28-9-11-30(12-10-29-24(6)14-22(3)4)15-25(31)16-32-19-27(7,8)20-33-17-26-18-34-26/h21-22,25-26,31H,9-20H2,1-8H3/b28-23+,29-24+.
What are the key properties of 1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol?
1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol has a molecular weight of 483.74 g/mol, XLogP of 4.12, 20 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]propan-2-ol is sourced from PubChem (CID 59029909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).