1-[3-[[bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]methanamine

C36H56N6O4 — CID 69031096

IUPAC1-[3-[[bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]methanamine
SMILESCC(C)C1COC(CN(CC2=NC(C(C)C)CO2)Cc2cccc(CN(CC3=NC(C(C)C)CO3)CC3=NC(C(C)C)CO3)c2)=N1
InChIInChI=1S/C36H56N6O4/c1-23(2)29-19-43-33(37-29)15-41(16-34-38-30(20-44-34)24(3)4)13-27-10-9-11-28(12-27)14-42(17-35-39-31(21-45-35)25(5)6)18-36-40-32(22-46-36)26(7)8/h9-12,23-26,29-32H,13-22H2,1-8H3
InChIKeyXCDQSBXUKKEBAR-UHFFFAOYSA-N
MW636.88 g/mol
LogP5.10
Rot. Bonds16

About 1-[3-[[bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]methanamine

1-[3-[[bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]methanamine (PubChem CID 69031096) has the molecular formula C36H56N6O4 and a molecular weight of 636.88 g/mol. Its IUPAC name is 1-[3-[[bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[3-[[bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]methanamine
PubChem CID69031096
Molecular FormulaC36H56N6O4
Molecular Weight636.88 g/mol
Exact Mass636.44
IUPAC Name1-[3-[[bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]methanamine
SMILESCC(C)C1COC(CN(CC2=NC(C(C)C)CO2)Cc2cccc(CN(CC3=NC(C(C)C)CO3)CC3=NC(C(C)C)CO3)c2)=N1
InChIInChI=1S/C36H56N6O4/c1-23(2)29-19-43-33(37-29)15-41(16-34-38-30(20-44-34)24(3)4)13-27-10-9-11-28(12-27)14-42(17-35-39-31(21-45-35)25(5)6)18-36-40-32(22-46-36)26(7)8/h9-12,23-26,29-32H,13-22H2,1-8H3
InChIKeyXCDQSBXUKKEBAR-UHFFFAOYSA-N
XLogP5.10
TPSA92.84 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.88
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1-[3-[[bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]methanamine?
The IUPAC name of 1-[3-[[bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]methanamine (CID 69031096) is 1-[3-[[bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-[3-[[bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-[3-[[bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]methanamine is CC(C)C1COC(CN(CC2=NC(C(C)C)CO2)Cc2cccc(CN(CC3=NC(C(C)C)CO3)CC3=NC(C(C)C)CO3)c2)=N1.
What is the InChIKey of 1-[3-[[bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]methanamine?
The InChIKey is XCDQSBXUKKEBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N6O4/c1-23(2)29-19-43-33(37-29)15-41(16-34-38-30(20-44-34)24(3)4)13-27-10-9-11-28(12-27)14-42(17-35-39-31(21-45-35)25(5)6)18-36-40-32(22-46-36)26(7)8/h9-12,23-26,29-32H,13-22H2,1-8H3.
What are the key properties of 1-[3-[[bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]methanamine?
1-[3-[[bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]methanamine has a molecular weight of 636.88 g/mol, XLogP of 5.10, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]amino]methyl]phenyl]-N,N-bis[(4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl)methyl]methanamine is sourced from PubChem (CID 69031096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).