1-(6-methylheptyl)-3-[6-(6-methylheptylcarbamoylamino)hexa-2,4-diynyl]urea

C24H42N4O2 — CID 154630259

IUPAC1-(6-methylheptyl)-3-[6-(6-methylheptylcarbamoylamino)hexa-2,4-diynyl]urea
SMILESCC(C)CCCCCNC(=O)NCC#CC#CCNC(=O)NCCCCCC(C)C
InChIInChI=1S/C24H42N4O2/c1-21(2)15-9-7-13-19-27-23(29)25-17-11-5-6-12-18-26-24(30)28-20-14-8-10-16-22(3)4/h21-22H,7-10,13-20H2,1-4H3,(H2,25,27,29)(H2,26,28,30)
InChIKeyDPVGHIOOJRDLJA-UHFFFAOYSA-N
MW418.63 g/mol
LogP4.02
Rot. Bonds14

About 1-(6-methylheptyl)-3-[6-(6-methylheptylcarbamoylamino)hexa-2,4-diynyl]urea

1-(6-methylheptyl)-3-[6-(6-methylheptylcarbamoylamino)hexa-2,4-diynyl]urea (PubChem CID 154630259) has the molecular formula C24H42N4O2 and a molecular weight of 418.63 g/mol. Its IUPAC name is 1-(6-methylheptyl)-3-[6-(6-methylheptylcarbamoylamino)hexa-2,4-diynyl]urea.

Molecular Properties

Compound Name1-(6-methylheptyl)-3-[6-(6-methylheptylcarbamoylamino)hexa-2,4-diynyl]urea
PubChem CID154630259
Molecular FormulaC24H42N4O2
Molecular Weight418.63 g/mol
Exact Mass418.33
IUPAC Name1-(6-methylheptyl)-3-[6-(6-methylheptylcarbamoylamino)hexa-2,4-diynyl]urea
SMILESCC(C)CCCCCNC(=O)NCC#CC#CCNC(=O)NCCCCCC(C)C
InChIInChI=1S/C24H42N4O2/c1-21(2)15-9-7-13-19-27-23(29)25-17-11-5-6-12-18-26-24(30)28-20-14-8-10-16-22(3)4/h21-22H,7-10,13-20H2,1-4H3,(H2,25,27,29)(H2,26,28,30)
InChIKeyDPVGHIOOJRDLJA-UHFFFAOYSA-N
XLogP4.02
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.63
LogP ≤ 54.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(6-methylheptyl)-3-[6-(6-methylheptylcarbamoylamino)hexa-2,4-diynyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-3-(7-methyloctyl)urea
CID 71899901
2-methyl-N-(6-methylheptyl)propanamide
CID 139441078
1-(2,2-dimethylpropyl)-3-(6-methylheptyl)urea
CID 156566869
2-chloro-N-(7-methyloctylcarbamoyl)propanamide
CID 114004357
2-(7-methyloctylamino)-2-oxoacetic acid
CID 104766982
5-amino-2-methyl-N-(7-methyloctyl)pentanamide
CID 104684762
2-(5-methylhexylamino)-2-oxoacetic acid
CID 115326868
4-methyl-N-(6-methylheptyl)pentanamide
CID 129055781
2-hydroxy-N-(7-methyloctyl)acetamide
CID 134467211
(2R)-3-methyl-2-(7-methyloctylcarbamoylamino)butanoic acid
CID 107817217
1,3-bis(3-methylbutyl)urea
CID 22563958
2-(methylamino)-N-(8-methylnonyl)acetamide
CID 170791103

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptyl)-3-[6-(6-methylheptylcarbamoylamino)hexa-2,4-diynyl]urea?
The IUPAC name of 1-(6-methylheptyl)-3-[6-(6-methylheptylcarbamoylamino)hexa-2,4-diynyl]urea (CID 154630259) is 1-(6-methylheptyl)-3-[6-(6-methylheptylcarbamoylamino)hexa-2,4-diynyl]urea.
What is the SMILES notation for 1-(6-methylheptyl)-3-[6-(6-methylheptylcarbamoylamino)hexa-2,4-diynyl]urea?
The canonical SMILES for 1-(6-methylheptyl)-3-[6-(6-methylheptylcarbamoylamino)hexa-2,4-diynyl]urea is CC(C)CCCCCNC(=O)NCC#CC#CCNC(=O)NCCCCCC(C)C.
What is the InChIKey of 1-(6-methylheptyl)-3-[6-(6-methylheptylcarbamoylamino)hexa-2,4-diynyl]urea?
The InChIKey is DPVGHIOOJRDLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O2/c1-21(2)15-9-7-13-19-27-23(29)25-17-11-5-6-12-18-26-24(30)28-20-14-8-10-16-22(3)4/h21-22H,7-10,13-20H2,1-4H3,(H2,25,27,29)(H2,26,28,30).
What are the key properties of 1-(6-methylheptyl)-3-[6-(6-methylheptylcarbamoylamino)hexa-2,4-diynyl]urea?
1-(6-methylheptyl)-3-[6-(6-methylheptylcarbamoylamino)hexa-2,4-diynyl]urea has a molecular weight of 418.63 g/mol, XLogP of 4.02, 14 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptyl)-3-[6-(6-methylheptylcarbamoylamino)hexa-2,4-diynyl]urea is sourced from PubChem (CID 154630259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).