N-[(E)-[(3S,4R,5R)-6-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-ylidene]amino]-N-methylmethanamine

C24H40N2O4 — CID 10574444

IUPACN-[(E)-[(3S,4R,5R)-6-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-ylidene]amino]-N-methylmethanamine
SMILESCOc1ccc(CO[C@H]([C@H](C)CC2OCC(C)(C)CO2)[C@@H](C)/C(C)=N/N(C)C)cc1
InChIInChI=1S/C24H40N2O4/c1-17(13-22-29-15-24(4,5)16-30-22)23(18(2)19(3)25-26(6)7)28-14-20-9-11-21(27-8)12-10-20/h9-12,17-18,22-23H,13-16H2,1-8H3/b25-19+/t17-,18+,23-/m1/s1
InChIKeyUWZRCDLVGUJMCD-GDYSORKVSA-N
MW420.59 g/mol
LogP4.58
Rot. Bonds10

About N-[(E)-[(3S,4R,5R)-6-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-ylidene]amino]-N-methylmethanamine

N-[(E)-[(3S,4R,5R)-6-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-ylidene]amino]-N-methylmethanamine (PubChem CID 10574444) has the molecular formula C24H40N2O4 and a molecular weight of 420.59 g/mol. Its IUPAC name is N-[(E)-[(3S,4R,5R)-6-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-ylidene]amino]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(E)-[(3S,4R,5R)-6-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-ylidene]amino]-N-methylmethanamine
PubChem CID10574444
Molecular FormulaC24H40N2O4
Molecular Weight420.59 g/mol
Exact Mass420.30
IUPAC NameN-[(E)-[(3S,4R,5R)-6-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-ylidene]amino]-N-methylmethanamine
SMILESCOc1ccc(CO[C@H]([C@H](C)CC2OCC(C)(C)CO2)[C@@H](C)/C(C)=N/N(C)C)cc1
InChIInChI=1S/C24H40N2O4/c1-17(13-22-29-15-24(4,5)16-30-22)23(18(2)19(3)25-26(6)7)28-14-20-9-11-21(27-8)12-10-20/h9-12,17-18,22-23H,13-16H2,1-8H3/b25-19+/t17-,18+,23-/m1/s1
InChIKeyUWZRCDLVGUJMCD-GDYSORKVSA-N
XLogP4.58
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.59
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[(3S,4R,5R)-6-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-ylidene]amino]-N-methylmethanamine with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3S,4R,5R)-6-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-ylidene]amino]-N-methylmethanamine?
The IUPAC name of N-[(E)-[(3S,4R,5R)-6-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-ylidene]amino]-N-methylmethanamine (CID 10574444) is N-[(E)-[(3S,4R,5R)-6-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-ylidene]amino]-N-methylmethanamine.
What is the SMILES notation for N-[(E)-[(3S,4R,5R)-6-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-ylidene]amino]-N-methylmethanamine?
The canonical SMILES for N-[(E)-[(3S,4R,5R)-6-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-ylidene]amino]-N-methylmethanamine is COc1ccc(CO[C@H]([C@H](C)CC2OCC(C)(C)CO2)[C@@H](C)/C(C)=N/N(C)C)cc1.
What is the InChIKey of N-[(E)-[(3S,4R,5R)-6-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-ylidene]amino]-N-methylmethanamine?
The InChIKey is UWZRCDLVGUJMCD-GDYSORKVSA-N. The full InChI is InChI=1S/C24H40N2O4/c1-17(13-22-29-15-24(4,5)16-30-22)23(18(2)19(3)25-26(6)7)28-14-20-9-11-21(27-8)12-10-20/h9-12,17-18,22-23H,13-16H2,1-8H3/b25-19+/t17-,18+,23-/m1/s1.
What are the key properties of N-[(E)-[(3S,4R,5R)-6-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-ylidene]amino]-N-methylmethanamine?
N-[(E)-[(3S,4R,5R)-6-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-ylidene]amino]-N-methylmethanamine has a molecular weight of 420.59 g/mol, XLogP of 4.58, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3S,4R,5R)-6-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-ylidene]amino]-N-methylmethanamine is sourced from PubChem (CID 10574444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).