2-(1,1-dideuteriooctylamino)-N-(octylcarbamoyl)acetamide

C19H39N3O2 — CID 22841821

IUPAC2-(1,1-dideuteriooctylamino)-N-(octylcarbamoyl)acetamide
SMILES[2H]C([2H])(CCCCCCC)NCC(=O)NC(=O)NCCCCCCCC
InChIInChI=1S/C19H39N3O2/c1-3-5-7-9-11-13-15-20-17-18(23)22-19(24)21-16-14-12-10-8-6-4-2/h20H,3-17H2,1-2H3,(H2,21,22,23,24)/i15D2
InChIKeyHGESDZUHFKEMJG-DOBBINOXSA-N
MW343.55 g/mol
LogP4.12
Rot. Bonds16

About 2-(1,1-dideuteriooctylamino)-N-(octylcarbamoyl)acetamide

2-(1,1-dideuteriooctylamino)-N-(octylcarbamoyl)acetamide (PubChem CID 22841821) has the molecular formula C19H39N3O2 and a molecular weight of 343.55 g/mol. Its IUPAC name is 2-(1,1-dideuteriooctylamino)-N-(octylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-(1,1-dideuteriooctylamino)-N-(octylcarbamoyl)acetamide
PubChem CID22841821
Molecular FormulaC19H39N3O2
Molecular Weight343.55 g/mol
Exact Mass343.32
IUPAC Name2-(1,1-dideuteriooctylamino)-N-(octylcarbamoyl)acetamide
SMILES[2H]C([2H])(CCCCCCC)NCC(=O)NC(=O)NCCCCCCCC
InChIInChI=1S/C19H39N3O2/c1-3-5-7-9-11-13-15-20-17-18(23)22-19(24)21-16-14-12-10-8-6-4-2/h20H,3-17H2,1-2H3,(H2,21,22,23,24)/i15D2
InChIKeyHGESDZUHFKEMJG-DOBBINOXSA-N
XLogP4.12
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.55
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-octylurea
CID 17269600
N-pentyl-2-(pentylamino)acetamide
CID 109005932
1-propyl-3-tridecylurea
CID 10934987
1-methyl-3-nonylurea
CID 91937244
1-hexyl-3-hydroxyurea
CID 57210959
1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
2-(heptylcarbamoylamino)acetic acid
CID 43129060
1-tert-butyl-3-hexylurea
CID 115571487
3-(hexylamino)-N-tetradecylpropanamide
CID 58105395
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-hexadecyl-3-(4-hydroxybutyl)urea
CID 170630543
2-[[2-(butylcarbamoylamino)-2-oxoethyl]amino]-2-ethylbutanoic acid
CID 79809115

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dideuteriooctylamino)-N-(octylcarbamoyl)acetamide?
The IUPAC name of 2-(1,1-dideuteriooctylamino)-N-(octylcarbamoyl)acetamide (CID 22841821) is 2-(1,1-dideuteriooctylamino)-N-(octylcarbamoyl)acetamide.
What is the SMILES notation for 2-(1,1-dideuteriooctylamino)-N-(octylcarbamoyl)acetamide?
The canonical SMILES for 2-(1,1-dideuteriooctylamino)-N-(octylcarbamoyl)acetamide is [2H]C([2H])(CCCCCCC)NCC(=O)NC(=O)NCCCCCCCC.
What is the InChIKey of 2-(1,1-dideuteriooctylamino)-N-(octylcarbamoyl)acetamide?
The InChIKey is HGESDZUHFKEMJG-DOBBINOXSA-N. The full InChI is InChI=1S/C19H39N3O2/c1-3-5-7-9-11-13-15-20-17-18(23)22-19(24)21-16-14-12-10-8-6-4-2/h20H,3-17H2,1-2H3,(H2,21,22,23,24)/i15D2.
What are the key properties of 2-(1,1-dideuteriooctylamino)-N-(octylcarbamoyl)acetamide?
2-(1,1-dideuteriooctylamino)-N-(octylcarbamoyl)acetamide has a molecular weight of 343.55 g/mol, XLogP of 4.12, 16 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dideuteriooctylamino)-N-(octylcarbamoyl)acetamide is sourced from PubChem (CID 22841821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).