3-methyl-3-N-(4-methylpentyl)-1-N,3-N-bis(2-morpholin-4-ylethyl)butane-1,3-diamine

C23H48N4O2 — CID 146409234

IUPAC3-methyl-3-N-(4-methylpentyl)-1-N,3-N-bis(2-morpholin-4-ylethyl)butane-1,3-diamine
SMILESCC(C)CCCN(CCN1CCOCC1)C(C)(C)CCNCCN1CCOCC1
InChIInChI=1S/C23H48N4O2/c1-22(2)6-5-10-27(13-12-26-16-20-29-21-17-26)23(3,4)7-8-24-9-11-25-14-18-28-19-15-25/h22,24H,5-21H2,1-4H3
InChIKeyGDLQUBXCKPUFRS-UHFFFAOYSA-N
MW412.66 g/mol
LogP2.15
Rot. Bonds14

About 3-methyl-3-N-(4-methylpentyl)-1-N,3-N-bis(2-morpholin-4-ylethyl)butane-1,3-diamine

3-methyl-3-N-(4-methylpentyl)-1-N,3-N-bis(2-morpholin-4-ylethyl)butane-1,3-diamine (PubChem CID 146409234) has the molecular formula C23H48N4O2 and a molecular weight of 412.66 g/mol. Its IUPAC name is 3-methyl-3-N-(4-methylpentyl)-1-N,3-N-bis(2-morpholin-4-ylethyl)butane-1,3-diamine.

Molecular Properties

Compound Name3-methyl-3-N-(4-methylpentyl)-1-N,3-N-bis(2-morpholin-4-ylethyl)butane-1,3-diamine
PubChem CID146409234
Molecular FormulaC23H48N4O2
Molecular Weight412.66 g/mol
Exact Mass412.38
IUPAC Name3-methyl-3-N-(4-methylpentyl)-1-N,3-N-bis(2-morpholin-4-ylethyl)butane-1,3-diamine
SMILESCC(C)CCCN(CCN1CCOCC1)C(C)(C)CCNCCN1CCOCC1
InChIInChI=1S/C23H48N4O2/c1-22(2)6-5-10-27(13-12-26-16-20-29-21-17-26)23(3,4)7-8-24-9-11-25-14-18-28-19-15-25/h22,24H,5-21H2,1-4H3
InChIKeyGDLQUBXCKPUFRS-UHFFFAOYSA-N
XLogP2.15
TPSA40.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.66
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 3-methyl-3-N-(4-methylpentyl)-1-N,3-N-bis(2-morpholin-4-ylethyl)butane-1,3-diamine?
The IUPAC name of 3-methyl-3-N-(4-methylpentyl)-1-N,3-N-bis(2-morpholin-4-ylethyl)butane-1,3-diamine (CID 146409234) is 3-methyl-3-N-(4-methylpentyl)-1-N,3-N-bis(2-morpholin-4-ylethyl)butane-1,3-diamine.
What is the SMILES notation for 3-methyl-3-N-(4-methylpentyl)-1-N,3-N-bis(2-morpholin-4-ylethyl)butane-1,3-diamine?
The canonical SMILES for 3-methyl-3-N-(4-methylpentyl)-1-N,3-N-bis(2-morpholin-4-ylethyl)butane-1,3-diamine is CC(C)CCCN(CCN1CCOCC1)C(C)(C)CCNCCN1CCOCC1.
What is the InChIKey of 3-methyl-3-N-(4-methylpentyl)-1-N,3-N-bis(2-morpholin-4-ylethyl)butane-1,3-diamine?
The InChIKey is GDLQUBXCKPUFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48N4O2/c1-22(2)6-5-10-27(13-12-26-16-20-29-21-17-26)23(3,4)7-8-24-9-11-25-14-18-28-19-15-25/h22,24H,5-21H2,1-4H3.
What are the key properties of 3-methyl-3-N-(4-methylpentyl)-1-N,3-N-bis(2-morpholin-4-ylethyl)butane-1,3-diamine?
3-methyl-3-N-(4-methylpentyl)-1-N,3-N-bis(2-morpholin-4-ylethyl)butane-1,3-diamine has a molecular weight of 412.66 g/mol, XLogP of 2.15, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-N-(4-methylpentyl)-1-N,3-N-bis(2-morpholin-4-ylethyl)butane-1,3-diamine is sourced from PubChem (CID 146409234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).