4-(dimethylamino)-N-[(8R)-1-[(1S,2S)-2-octylcyclopropyl]heptadecan-8-yl]butanamide

C34H68N2O — CID 125469875

IUPAC4-(dimethylamino)-N-[(8R)-1-[(1S,2S)-2-octylcyclopropyl]heptadecan-8-yl]butanamide
SMILESCCCCCCCCC[C@H](CCCCCCC[C@H]1C[C@@H]1CCCCCCCC)NC(=O)CCCN(C)C
InChIInChI=1S/C34H68N2O/c1-5-7-9-11-13-17-21-26-33(35-34(37)28-23-29-36(3)4)27-22-18-14-16-20-25-32-30-31(32)24-19-15-12-10-8-6-2/h31-33H,5-30H2,1-4H3,(H,35,37)/t31-,32-,33+/m0/s1
InChIKeyUBEBIZQFEHRONO-XFCANUNOSA-N
MW520.93 g/mol
LogP10.07
Rot. Bonds28

About 4-(dimethylamino)-N-[(8R)-1-[(1S,2S)-2-octylcyclopropyl]heptadecan-8-yl]butanamide

4-(dimethylamino)-N-[(8R)-1-[(1S,2S)-2-octylcyclopropyl]heptadecan-8-yl]butanamide (PubChem CID 125469875) has the molecular formula C34H68N2O and a molecular weight of 520.93 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[(8R)-1-[(1S,2S)-2-octylcyclopropyl]heptadecan-8-yl]butanamide.

Molecular Properties

Compound Name4-(dimethylamino)-N-[(8R)-1-[(1S,2S)-2-octylcyclopropyl]heptadecan-8-yl]butanamide
PubChem CID125469875
Molecular FormulaC34H68N2O
Molecular Weight520.93 g/mol
Exact Mass520.53
IUPAC Name4-(dimethylamino)-N-[(8R)-1-[(1S,2S)-2-octylcyclopropyl]heptadecan-8-yl]butanamide
SMILESCCCCCCCCC[C@H](CCCCCCC[C@H]1C[C@@H]1CCCCCCCC)NC(=O)CCCN(C)C
InChIInChI=1S/C34H68N2O/c1-5-7-9-11-13-17-21-26-33(35-34(37)28-23-29-36(3)4)27-22-18-14-16-20-25-32-30-31(32)24-19-15-12-10-8-6-2/h31-33H,5-30H2,1-4H3,(H,35,37)/t31-,32-,33+/m0/s1
InChIKeyUBEBIZQFEHRONO-XFCANUNOSA-N
XLogP10.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.93
LogP ≤ 510.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(dimethylamino)-N-[(8R)-1-[(1S,2S)-2-octylcyclopropyl]heptadecan-8-yl]butanamide with MolForge

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Related Compounds

methyl 9-[4-(dimethylamino)butanoyloxy]-16-(2-octylcyclopropyl)hexadecanoate
CID 71815404
1,17-bis[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]heptadecan-9-yl 4-(dimethylamino)butanoate
CID 54596835
N-[13-(2-hexylcyclopropyl)-4-hydroxytridecan-3-yl]hexadecanamide
CID 58241411
3-(dimethylamino)-N-[(25Z,28Z)-tetratriaconta-25,28-dien-16-yl]propanamide
CID 166762826
2-methyl-N-[1-(2-octylcyclopropyl)heptadecan-8-yl]hexanamide;propane
CID 144884116
[18,19-dimethyl-20-(2-pentylcyclopropyl)-1-[2-[(2-pentylcyclopropyl)methyl]cyclopropyl]icosan-9-yl] 4-(dimethylamino)butanoate
CID 123671578
3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate
CID 58163593
N-methyl-1-[(1S,2R)-2-octylcyclopropyl]hexadecan-8-amine
CID 135356098
methyl 8-[2-[9-(dimethylamino)heptadecyl]cyclopropyl]octanoate
CID 71679970
N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]dodecan-3-yl]tetradecanamide
CID 59040509
N',N'-dimethyl-N-[1-(2-octylcyclopropyl)heptadecan-8-yl]butanehydrazide
CID 174915443
bis(3-pentyloctyl) 11-[3-(dimethylamino)propanoylamino]henicosanedioate
CID 118403770

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[(8R)-1-[(1S,2S)-2-octylcyclopropyl]heptadecan-8-yl]butanamide?
The IUPAC name of 4-(dimethylamino)-N-[(8R)-1-[(1S,2S)-2-octylcyclopropyl]heptadecan-8-yl]butanamide (CID 125469875) is 4-(dimethylamino)-N-[(8R)-1-[(1S,2S)-2-octylcyclopropyl]heptadecan-8-yl]butanamide.
What is the SMILES notation for 4-(dimethylamino)-N-[(8R)-1-[(1S,2S)-2-octylcyclopropyl]heptadecan-8-yl]butanamide?
The canonical SMILES for 4-(dimethylamino)-N-[(8R)-1-[(1S,2S)-2-octylcyclopropyl]heptadecan-8-yl]butanamide is CCCCCCCCC[C@H](CCCCCCC[C@H]1C[C@@H]1CCCCCCCC)NC(=O)CCCN(C)C.
What is the InChIKey of 4-(dimethylamino)-N-[(8R)-1-[(1S,2S)-2-octylcyclopropyl]heptadecan-8-yl]butanamide?
The InChIKey is UBEBIZQFEHRONO-XFCANUNOSA-N. The full InChI is InChI=1S/C34H68N2O/c1-5-7-9-11-13-17-21-26-33(35-34(37)28-23-29-36(3)4)27-22-18-14-16-20-25-32-30-31(32)24-19-15-12-10-8-6-2/h31-33H,5-30H2,1-4H3,(H,35,37)/t31-,32-,33+/m0/s1.
What are the key properties of 4-(dimethylamino)-N-[(8R)-1-[(1S,2S)-2-octylcyclopropyl]heptadecan-8-yl]butanamide?
4-(dimethylamino)-N-[(8R)-1-[(1S,2S)-2-octylcyclopropyl]heptadecan-8-yl]butanamide has a molecular weight of 520.93 g/mol, XLogP of 10.07, 28 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-N-[(8R)-1-[(1S,2S)-2-octylcyclopropyl]heptadecan-8-yl]butanamide is sourced from PubChem (CID 125469875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).