N-(3-morpholin-4-ylpropyl)-2-pyrrolidin-1-yl-5-(3,5,5-trimethylhexanoylamino)benzamide

C27H44N4O3 — CID 42751400

IUPACN-(3-morpholin-4-ylpropyl)-2-pyrrolidin-1-yl-5-(3,5,5-trimethylhexanoylamino)benzamide
SMILESCC(CC(=O)Nc1ccc(N2CCCC2)c(C(=O)NCCCN2CCOCC2)c1)CC(C)(C)C
InChIInChI=1S/C27H44N4O3/c1-21(20-27(2,3)4)18-25(32)29-22-8-9-24(31-12-5-6-13-31)23(19-22)26(33)28-10-7-11-30-14-16-34-17-15-30/h8-9,19,21H,5-7,10-18,20H2,1-4H3,(H,28,33)(H,29,32)
InChIKeyZNIWECGMIFZWLD-UHFFFAOYSA-N
MW472.67 g/mol
LogP4.14
Rot. Bonds10

About N-(3-morpholin-4-ylpropyl)-2-pyrrolidin-1-yl-5-(3,5,5-trimethylhexanoylamino)benzamide

N-(3-morpholin-4-ylpropyl)-2-pyrrolidin-1-yl-5-(3,5,5-trimethylhexanoylamino)benzamide (PubChem CID 42751400) has the molecular formula C27H44N4O3 and a molecular weight of 472.67 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-2-pyrrolidin-1-yl-5-(3,5,5-trimethylhexanoylamino)benzamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-2-pyrrolidin-1-yl-5-(3,5,5-trimethylhexanoylamino)benzamide
PubChem CID42751400
Molecular FormulaC27H44N4O3
Molecular Weight472.67 g/mol
Exact Mass472.34
IUPAC NameN-(3-morpholin-4-ylpropyl)-2-pyrrolidin-1-yl-5-(3,5,5-trimethylhexanoylamino)benzamide
SMILESCC(CC(=O)Nc1ccc(N2CCCC2)c(C(=O)NCCCN2CCOCC2)c1)CC(C)(C)C
InChIInChI=1S/C27H44N4O3/c1-21(20-27(2,3)4)18-25(32)29-22-8-9-24(31-12-5-6-13-31)23(19-22)26(33)28-10-7-11-30-14-16-34-17-15-30/h8-9,19,21H,5-7,10-18,20H2,1-4H3,(H,28,33)(H,29,32)
InChIKeyZNIWECGMIFZWLD-UHFFFAOYSA-N
XLogP4.14
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.67
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl-[3-[[2-pyrrolidin-1-yl-5-[[(3S)-3,5,5-trimethylhexanoyl]amino]benzoyl]amino]propyl]azanium
CID 7129864
5-(dodecanoylamino)-N-(3-morpholin-4-ylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 42751410
2-(dimethylamino)-N-(2-morpholin-4-ylethyl)-5-(3,5,5-trimethylhexanoylamino)benzamide
CID 42747432
5-[(4-methoxyphenyl)carbamoylamino]-N-(3-morpholin-4-ylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 3321862
5-[(3-methoxybenzoyl)amino]-N-(3-morpholin-4-ylpropyl)-2-pyrrolidin-1-ylbenzamide
CID 42751409
N-[3-(dimethylamino)propyl]-2-[4-(2-methoxyphenyl)piperazin-1-yl]-5-(3,5,5-trimethylhexanoylamino)benzamide
CID 4302018
5-(heptanoylamino)-2-(4-methylpiperidin-1-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 5141483
N-(2-morpholin-4-ylethyl)-5-[(2-phenoxyacetyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 42751272
5-[(2-chlorobenzoyl)amino]-N-(2-morpholin-4-ylethyl)-2-pyrrolidin-1-ylbenzamide
CID 1063900
N-(2-morpholin-4-ylethyl)-2-pyrrolidin-1-yl-5-[[4-(trifluoromethyl)benzoyl]amino]benzamide
CID 42751288
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

Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-2-pyrrolidin-1-yl-5-(3,5,5-trimethylhexanoylamino)benzamide?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-2-pyrrolidin-1-yl-5-(3,5,5-trimethylhexanoylamino)benzamide (CID 42751400) is N-(3-morpholin-4-ylpropyl)-2-pyrrolidin-1-yl-5-(3,5,5-trimethylhexanoylamino)benzamide.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-2-pyrrolidin-1-yl-5-(3,5,5-trimethylhexanoylamino)benzamide?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-2-pyrrolidin-1-yl-5-(3,5,5-trimethylhexanoylamino)benzamide is CC(CC(=O)Nc1ccc(N2CCCC2)c(C(=O)NCCCN2CCOCC2)c1)CC(C)(C)C.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-2-pyrrolidin-1-yl-5-(3,5,5-trimethylhexanoylamino)benzamide?
The InChIKey is ZNIWECGMIFZWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O3/c1-21(20-27(2,3)4)18-25(32)29-22-8-9-24(31-12-5-6-13-31)23(19-22)26(33)28-10-7-11-30-14-16-34-17-15-30/h8-9,19,21H,5-7,10-18,20H2,1-4H3,(H,28,33)(H,29,32).
What are the key properties of N-(3-morpholin-4-ylpropyl)-2-pyrrolidin-1-yl-5-(3,5,5-trimethylhexanoylamino)benzamide?
N-(3-morpholin-4-ylpropyl)-2-pyrrolidin-1-yl-5-(3,5,5-trimethylhexanoylamino)benzamide has a molecular weight of 472.67 g/mol, XLogP of 4.14, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-2-pyrrolidin-1-yl-5-(3,5,5-trimethylhexanoylamino)benzamide is sourced from PubChem (CID 42751400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).