N-(6-amino-2,2,4-trimethylhexyl)-3-[(6-amino-2,2,4-trimethylhexyl)amino]-N-(2-cyanoethyl)propanamide

C24H49N5O — CID 56842696

IUPACN-(6-amino-2,2,4-trimethylhexyl)-3-[(6-amino-2,2,4-trimethylhexyl)amino]-N-(2-cyanoethyl)propanamide
SMILESCC(CCN)CC(C)(C)CNCCC(=O)N(CCC#N)CC(C)(C)CC(C)CCN
InChIInChI=1S/C24H49N5O/c1-20(8-12-26)16-23(3,4)18-28-14-10-22(30)29(15-7-11-25)19-24(5,6)17-21(2)9-13-27/h20-21,28H,7-10,12-19,26-27H2,1-6H3
InChIKeySVARGYCJKHGKTH-UHFFFAOYSA-N
MW423.69 g/mol
LogP3.51
Rot. Bonds17

About N-(6-amino-2,2,4-trimethylhexyl)-3-[(6-amino-2,2,4-trimethylhexyl)amino]-N-(2-cyanoethyl)propanamide

N-(6-amino-2,2,4-trimethylhexyl)-3-[(6-amino-2,2,4-trimethylhexyl)amino]-N-(2-cyanoethyl)propanamide (PubChem CID 56842696) has the molecular formula C24H49N5O and a molecular weight of 423.69 g/mol. Its IUPAC name is N-(6-amino-2,2,4-trimethylhexyl)-3-[(6-amino-2,2,4-trimethylhexyl)amino]-N-(2-cyanoethyl)propanamide.

Molecular Properties

Compound NameN-(6-amino-2,2,4-trimethylhexyl)-3-[(6-amino-2,2,4-trimethylhexyl)amino]-N-(2-cyanoethyl)propanamide
PubChem CID56842696
Molecular FormulaC24H49N5O
Molecular Weight423.69 g/mol
Exact Mass423.39
IUPAC NameN-(6-amino-2,2,4-trimethylhexyl)-3-[(6-amino-2,2,4-trimethylhexyl)amino]-N-(2-cyanoethyl)propanamide
SMILESCC(CCN)CC(C)(C)CNCCC(=O)N(CCC#N)CC(C)(C)CC(C)CCN
InChIInChI=1S/C24H49N5O/c1-20(8-12-26)16-23(3,4)18-28-14-10-22(30)29(15-7-11-25)19-24(5,6)17-21(2)9-13-27/h20-21,28H,7-10,12-19,26-27H2,1-6H3
InChIKeySVARGYCJKHGKTH-UHFFFAOYSA-N
XLogP3.51
TPSA108.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.69
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-(6-amino-2,2,4-trimethylhexyl)-3-[(6-amino-2,2,4-trimethylhexyl)amino]-N-(2-cyanoethyl)propanamide?
The IUPAC name of N-(6-amino-2,2,4-trimethylhexyl)-3-[(6-amino-2,2,4-trimethylhexyl)amino]-N-(2-cyanoethyl)propanamide (CID 56842696) is N-(6-amino-2,2,4-trimethylhexyl)-3-[(6-amino-2,2,4-trimethylhexyl)amino]-N-(2-cyanoethyl)propanamide.
What is the SMILES notation for N-(6-amino-2,2,4-trimethylhexyl)-3-[(6-amino-2,2,4-trimethylhexyl)amino]-N-(2-cyanoethyl)propanamide?
The canonical SMILES for N-(6-amino-2,2,4-trimethylhexyl)-3-[(6-amino-2,2,4-trimethylhexyl)amino]-N-(2-cyanoethyl)propanamide is CC(CCN)CC(C)(C)CNCCC(=O)N(CCC#N)CC(C)(C)CC(C)CCN.
What is the InChIKey of N-(6-amino-2,2,4-trimethylhexyl)-3-[(6-amino-2,2,4-trimethylhexyl)amino]-N-(2-cyanoethyl)propanamide?
The InChIKey is SVARGYCJKHGKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49N5O/c1-20(8-12-26)16-23(3,4)18-28-14-10-22(30)29(15-7-11-25)19-24(5,6)17-21(2)9-13-27/h20-21,28H,7-10,12-19,26-27H2,1-6H3.
What are the key properties of N-(6-amino-2,2,4-trimethylhexyl)-3-[(6-amino-2,2,4-trimethylhexyl)amino]-N-(2-cyanoethyl)propanamide?
N-(6-amino-2,2,4-trimethylhexyl)-3-[(6-amino-2,2,4-trimethylhexyl)amino]-N-(2-cyanoethyl)propanamide has a molecular weight of 423.69 g/mol, XLogP of 3.51, 17 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-2,2,4-trimethylhexyl)-3-[(6-amino-2,2,4-trimethylhexyl)amino]-N-(2-cyanoethyl)propanamide is sourced from PubChem (CID 56842696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).