4-methyl-1-N-[2-methyl-4-(2-morpholin-4-ylethylamino)butan-2-yl]-1-N,4-N-bis(2-morpholin-4-ylethyl)pentane-1,4-diamine

C29H60N6O3 — CID 146409235

IUPAC4-methyl-1-N-[2-methyl-4-(2-morpholin-4-ylethylamino)butan-2-yl]-1-N,4-N-bis(2-morpholin-4-ylethyl)pentane-1,4-diamine
SMILESCC(C)(CCCN(CCN1CCOCC1)C(C)(C)CCNCCN1CCOCC1)NCCN1CCOCC1
InChIInChI=1S/C29H60N6O3/c1-28(2,31-10-13-33-18-24-37-25-19-33)6-5-11-35(15-14-34-20-26-38-27-21-34)29(3,4)7-8-30-9-12-32-16-22-36-23-17-32/h30-31H,5-27H2,1-4H3
InChIKeyVFJHIUHILIGKAN-UHFFFAOYSA-N
MW540.84 g/mol
LogP1.19
Rot. Bonds18

About 4-methyl-1-N-[2-methyl-4-(2-morpholin-4-ylethylamino)butan-2-yl]-1-N,4-N-bis(2-morpholin-4-ylethyl)pentane-1,4-diamine

4-methyl-1-N-[2-methyl-4-(2-morpholin-4-ylethylamino)butan-2-yl]-1-N,4-N-bis(2-morpholin-4-ylethyl)pentane-1,4-diamine (PubChem CID 146409235) has the molecular formula C29H60N6O3 and a molecular weight of 540.84 g/mol. Its IUPAC name is 4-methyl-1-N-[2-methyl-4-(2-morpholin-4-ylethylamino)butan-2-yl]-1-N,4-N-bis(2-morpholin-4-ylethyl)pentane-1,4-diamine.

Molecular Properties

Compound Name4-methyl-1-N-[2-methyl-4-(2-morpholin-4-ylethylamino)butan-2-yl]-1-N,4-N-bis(2-morpholin-4-ylethyl)pentane-1,4-diamine
PubChem CID146409235
Molecular FormulaC29H60N6O3
Molecular Weight540.84 g/mol
Exact Mass540.47
IUPAC Name4-methyl-1-N-[2-methyl-4-(2-morpholin-4-ylethylamino)butan-2-yl]-1-N,4-N-bis(2-morpholin-4-ylethyl)pentane-1,4-diamine
SMILESCC(C)(CCCN(CCN1CCOCC1)C(C)(C)CCNCCN1CCOCC1)NCCN1CCOCC1
InChIInChI=1S/C29H60N6O3/c1-28(2,31-10-13-33-18-24-37-25-19-33)6-5-11-35(15-14-34-20-26-38-27-21-34)29(3,4)7-8-30-9-12-32-16-22-36-23-17-32/h30-31H,5-27H2,1-4H3
InChIKeyVFJHIUHILIGKAN-UHFFFAOYSA-N
XLogP1.19
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.84
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-N-[2-methyl-4-(2-morpholin-4-ylethylamino)butan-2-yl]-1-N,4-N-bis(2-morpholin-4-ylethyl)pentane-1,4-diamine?
The IUPAC name of 4-methyl-1-N-[2-methyl-4-(2-morpholin-4-ylethylamino)butan-2-yl]-1-N,4-N-bis(2-morpholin-4-ylethyl)pentane-1,4-diamine (CID 146409235) is 4-methyl-1-N-[2-methyl-4-(2-morpholin-4-ylethylamino)butan-2-yl]-1-N,4-N-bis(2-morpholin-4-ylethyl)pentane-1,4-diamine.
What is the SMILES notation for 4-methyl-1-N-[2-methyl-4-(2-morpholin-4-ylethylamino)butan-2-yl]-1-N,4-N-bis(2-morpholin-4-ylethyl)pentane-1,4-diamine?
The canonical SMILES for 4-methyl-1-N-[2-methyl-4-(2-morpholin-4-ylethylamino)butan-2-yl]-1-N,4-N-bis(2-morpholin-4-ylethyl)pentane-1,4-diamine is CC(C)(CCCN(CCN1CCOCC1)C(C)(C)CCNCCN1CCOCC1)NCCN1CCOCC1.
What is the InChIKey of 4-methyl-1-N-[2-methyl-4-(2-morpholin-4-ylethylamino)butan-2-yl]-1-N,4-N-bis(2-morpholin-4-ylethyl)pentane-1,4-diamine?
The InChIKey is VFJHIUHILIGKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H60N6O3/c1-28(2,31-10-13-33-18-24-37-25-19-33)6-5-11-35(15-14-34-20-26-38-27-21-34)29(3,4)7-8-30-9-12-32-16-22-36-23-17-32/h30-31H,5-27H2,1-4H3.
What are the key properties of 4-methyl-1-N-[2-methyl-4-(2-morpholin-4-ylethylamino)butan-2-yl]-1-N,4-N-bis(2-morpholin-4-ylethyl)pentane-1,4-diamine?
4-methyl-1-N-[2-methyl-4-(2-morpholin-4-ylethylamino)butan-2-yl]-1-N,4-N-bis(2-morpholin-4-ylethyl)pentane-1,4-diamine has a molecular weight of 540.84 g/mol, XLogP of 1.19, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-N-[2-methyl-4-(2-morpholin-4-ylethylamino)butan-2-yl]-1-N,4-N-bis(2-morpholin-4-ylethyl)pentane-1,4-diamine is sourced from PubChem (CID 146409235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).