3-amino-N-octadecyl-2,2-di(propan-2-yloxy)propanamide

C27H56N2O3 — CID 88715313

IUPAC3-amino-N-octadecyl-2,2-di(propan-2-yloxy)propanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C(CN)(OC(C)C)OC(C)C
InChIInChI=1S/C27H56N2O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-26(30)27(23-28,31-24(2)3)32-25(4)5/h24-25H,6-23,28H2,1-5H3,(H,29,30)
InChIKeyXRBPZTARJDBMFP-UHFFFAOYSA-N
MW456.76 g/mol
LogP6.87
Rot. Bonds23

About 3-amino-N-octadecyl-2,2-di(propan-2-yloxy)propanamide

3-amino-N-octadecyl-2,2-di(propan-2-yloxy)propanamide (PubChem CID 88715313) has the molecular formula C27H56N2O3 and a molecular weight of 456.76 g/mol. Its IUPAC name is 3-amino-N-octadecyl-2,2-di(propan-2-yloxy)propanamide.

Molecular Properties

Compound Name3-amino-N-octadecyl-2,2-di(propan-2-yloxy)propanamide
PubChem CID88715313
Molecular FormulaC27H56N2O3
Molecular Weight456.76 g/mol
Exact Mass456.43
IUPAC Name3-amino-N-octadecyl-2,2-di(propan-2-yloxy)propanamide
SMILESCCCCCCCCCCCCCCCCCCNC(=O)C(CN)(OC(C)C)OC(C)C
InChIInChI=1S/C27H56N2O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-26(30)27(23-28,31-24(2)3)32-25(4)5/h24-25H,6-23,28H2,1-5H3,(H,29,30)
InChIKeyXRBPZTARJDBMFP-UHFFFAOYSA-N
XLogP6.87
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trichloro-N-dodecylacetamide
CID 4986291
2-[3-(aminomethyl)pentan-3-yloxy]-N-pentylpropanamide
CID 65050972
2,2-dimethyl-N-tetradecylpropanamide
CID 11220230
(2S)-3-amino-N-hexyl-2-methylpropanamide
CID 166872434
2-amino-2-ethyl-N-hexylbutanamide
CID 79810029
2,2-dichloro-N-pentylpropanamide
CID 12827689
2,2,2-trifluoro-N-icosylacetamide
CID 91692791
N-dodecyl-2-(18F)fluoro-2,2-difluoroacetamide
CID 177484696
N-hexyl-2-[1-(hexylamino)-1-oxopropan-2-yl]oxypropanamide
CID 175959027
(2S)-2-amino-3-methyl-N-octadecylpentanamide
CID 58604652
(2S,3S)-3-amino-2-hydroxy-N-octylbutanamide
CID 141156692
2,3-diamino-N-octadecylpropanamide
CID 158457421

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-octadecyl-2,2-di(propan-2-yloxy)propanamide?
The IUPAC name of 3-amino-N-octadecyl-2,2-di(propan-2-yloxy)propanamide (CID 88715313) is 3-amino-N-octadecyl-2,2-di(propan-2-yloxy)propanamide.
What is the SMILES notation for 3-amino-N-octadecyl-2,2-di(propan-2-yloxy)propanamide?
The canonical SMILES for 3-amino-N-octadecyl-2,2-di(propan-2-yloxy)propanamide is CCCCCCCCCCCCCCCCCCNC(=O)C(CN)(OC(C)C)OC(C)C.
What is the InChIKey of 3-amino-N-octadecyl-2,2-di(propan-2-yloxy)propanamide?
The InChIKey is XRBPZTARJDBMFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56N2O3/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-29-26(30)27(23-28,31-24(2)3)32-25(4)5/h24-25H,6-23,28H2,1-5H3,(H,29,30).
What are the key properties of 3-amino-N-octadecyl-2,2-di(propan-2-yloxy)propanamide?
3-amino-N-octadecyl-2,2-di(propan-2-yloxy)propanamide has a molecular weight of 456.76 g/mol, XLogP of 6.87, 23 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-octadecyl-2,2-di(propan-2-yloxy)propanamide is sourced from PubChem (CID 88715313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).