dimethyl-[3-[[2-pyrrolidin-1-yl-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzoyl]amino]propyl]azanium

C25H43N4O2+ — CID 7129864

IUPACdimethyl-[3-[[2-pyrrolidin-1-yl-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzoyl]amino]propyl]azanium
SMILESC[C@H](CC(=O)Nc1ccc(N2CCCC2)c(C(=O)NCCC[NH+](C)C)c1)CC(C)(C)C
InChIInChI=1S/C25H42N4O2/c1-19(18-25(2,3)4)16-23(30)27-20-10-11-22(29-14-7-8-15-29)21(17-20)24(31)26-12-9-13-28(5)6/h10-11,17,19H,7-9,12-16,18H2,1-6H3,(H,26,31)(H,27,30)/p+1/t19-/m1/s1
InChIKeyLISBPEALZIQNPU-LJQANCHMSA-O
MW431.65 g/mol
LogP2.95
Rot. Bonds10

About dimethyl-[3-[[2-pyrrolidin-1-yl-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzoyl]amino]propyl]azanium

dimethyl-[3-[[2-pyrrolidin-1-yl-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzoyl]amino]propyl]azanium (PubChem CID 7129864) has the molecular formula C25H43N4O2+ and a molecular weight of 431.65 g/mol. Its IUPAC name is dimethyl-[3-[[2-pyrrolidin-1-yl-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzoyl]amino]propyl]azanium.

Molecular Properties

Compound Namedimethyl-[3-[[2-pyrrolidin-1-yl-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzoyl]amino]propyl]azanium
PubChem CID7129864
Molecular FormulaC25H43N4O2+
Molecular Weight431.65 g/mol
Exact Mass431.34
IUPAC Namedimethyl-[3-[[2-pyrrolidin-1-yl-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzoyl]amino]propyl]azanium
SMILESC[C@H](CC(=O)Nc1ccc(N2CCCC2)c(C(=O)NCCC[NH+](C)C)c1)CC(C)(C)C
InChIInChI=1S/C25H42N4O2/c1-19(18-25(2,3)4)16-23(30)27-20-10-11-22(29-14-7-8-15-29)21(17-20)24(31)26-12-9-13-28(5)6/h10-11,17,19H,7-9,12-16,18H2,1-6H3,(H,26,31)(H,27,30)/p+1/t19-/m1/s1
InChIKeyLISBPEALZIQNPU-LJQANCHMSA-O
XLogP2.95
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.65
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze dimethyl-[3-[[2-pyrrolidin-1-yl-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzoyl]amino]propyl]azanium with MolForge

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Related Compounds

N-(3-morpholin-4-ylpropyl)-2-pyrrolidin-1-yl-5-(3,5,5-trimethylhexanoylamino)benzamide
CID 42751400
N-[3-(dimethylamino)propyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3,5,5-trimethylhexanoylamino)benzamide
CID 4302018
diethyl-[2-[[5-(3-methylbutanoylamino)-2-piperidin-1-ylbenzoyl]amino]ethyl]azanium
CID 7306883
5-(3,3-dimethylbutanoylamino)-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 5106369
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylpropyl)-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzamide
CID 93005842
2-(dimethylamino)-N-(3-methoxypropyl)-5-[[(3R)-3,5,5-trimethylhexanoyl]amino]benzamide
CID 7356424
2-(dimethylamino)-N-(2-morpholin-4-ylethyl)-5-(3,5,5-trimethylhexanoylamino)benzamide
CID 42747432
N-[2-(diethylamino)ethyl]-5-(3,3-dimethylbutanoylamino)-2-piperidin-1-ylbenzamide
CID 4538451
5-(3,3-dimethylbutanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 1066073
5-(octanoylamino)-N-propyl-2-pyrrolidin-1-ylbenzamide
CID 42755821
N-(3-methoxypropyl)-5-(pentanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 5149607
5-acetamido-N-(3-methoxypropyl)-2-piperidin-1-ylbenzamide
CID 3470167

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[[2-pyrrolidin-1-yl-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzoyl]amino]propyl]azanium?
The IUPAC name of dimethyl-[3-[[2-pyrrolidin-1-yl-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzoyl]amino]propyl]azanium (CID 7129864) is dimethyl-[3-[[2-pyrrolidin-1-yl-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzoyl]amino]propyl]azanium.
What is the SMILES notation for dimethyl-[3-[[2-pyrrolidin-1-yl-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzoyl]amino]propyl]azanium?
The canonical SMILES for dimethyl-[3-[[2-pyrrolidin-1-yl-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzoyl]amino]propyl]azanium is C[C@H](CC(=O)Nc1ccc(N2CCCC2)c(C(=O)NCCC[NH+](C)C)c1)CC(C)(C)C.
What is the InChIKey of dimethyl-[3-[[2-pyrrolidin-1-yl-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzoyl]amino]propyl]azanium?
The InChIKey is LISBPEALZIQNPU-LJQANCHMSA-O. The full InChI is InChI=1S/C25H42N4O2/c1-19(18-25(2,3)4)16-23(30)27-20-10-11-22(29-14-7-8-15-29)21(17-20)24(31)26-12-9-13-28(5)6/h10-11,17,19H,7-9,12-16,18H2,1-6H3,(H,26,31)(H,27,30)/p+1/t19-/m1/s1.
What are the key properties of dimethyl-[3-[[2-pyrrolidin-1-yl-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzoyl]amino]propyl]azanium?
dimethyl-[3-[[2-pyrrolidin-1-yl-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzoyl]amino]propyl]azanium has a molecular weight of 431.65 g/mol, XLogP of 2.95, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[3-[[2-pyrrolidin-1-yl-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzoyl]amino]propyl]azanium is sourced from PubChem (CID 7129864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).