N-butan-2-yl-5-(2-ethylhexanoylamino)-2-pyrrolidin-1-ylbenzamide

C23H37N3O2 — CID 5204390

IUPACN-butan-2-yl-5-(2-ethylhexanoylamino)-2-pyrrolidin-1-ylbenzamide
SMILESCCCCC(CC)C(=O)Nc1ccc(N2CCCC2)c(C(=O)NC(C)CC)c1
InChIInChI=1S/C23H37N3O2/c1-5-8-11-18(7-3)22(27)25-19-12-13-21(26-14-9-10-15-26)20(16-19)23(28)24-17(4)6-2/h12-13,16-18H,5-11,14-15H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyADTMIGNBEFXRKE-UHFFFAOYSA-N
MW387.57 g/mol
LogP4.97
Rot. Bonds10

About N-butan-2-yl-5-(2-ethylhexanoylamino)-2-pyrrolidin-1-ylbenzamide

N-butan-2-yl-5-(2-ethylhexanoylamino)-2-pyrrolidin-1-ylbenzamide (PubChem CID 5204390) has the molecular formula C23H37N3O2 and a molecular weight of 387.57 g/mol. Its IUPAC name is N-butan-2-yl-5-(2-ethylhexanoylamino)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-butan-2-yl-5-(2-ethylhexanoylamino)-2-pyrrolidin-1-ylbenzamide
PubChem CID5204390
Molecular FormulaC23H37N3O2
Molecular Weight387.57 g/mol
Exact Mass387.29
IUPAC NameN-butan-2-yl-5-(2-ethylhexanoylamino)-2-pyrrolidin-1-ylbenzamide
SMILESCCCCC(CC)C(=O)Nc1ccc(N2CCCC2)c(C(=O)NC(C)CC)c1
InChIInChI=1S/C23H37N3O2/c1-5-8-11-18(7-3)22(27)25-19-12-13-21(26-14-9-10-15-26)20(16-19)23(28)24-17(4)6-2/h12-13,16-18H,5-11,14-15H2,1-4H3,(H,24,28)(H,25,27)
InChIKeyADTMIGNBEFXRKE-UHFFFAOYSA-N
XLogP4.97
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-butan-2-yl]-5-[[(2R)-2-ethylhexanoyl]amino]-2-piperidin-1-ylbenzamide
CID 7230917
5-(2-ethylhexanoylamino)-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide
CID 5037076
5-(2-ethylhexanoylamino)-N-(2-phenylethyl)-2-piperidin-1-ylbenzamide
CID 3259477
N-[(2R)-butan-2-yl]-5-(2,2-dimethylpropanoylamino)-2-piperidin-1-ylbenzamide
CID 7129874
N-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide
CID 771510
N-butan-2-yl-5-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzamide
CID 42755696
5-[[(2R)-2-ethylhexanoyl]amino]-N-(pyridin-3-ylmethyl)-2-pyrrolidin-1-ylbenzamide
CID 7213668
N-butan-2-yl-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3483776
N-[(2S)-butan-2-yl]-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 7214649
N-[(2S)-butan-2-yl]-5-[(4-tert-butylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 7356635
N-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1065276
N-butan-2-yl-5-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide
CID 5238984

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-(2-ethylhexanoylamino)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-butan-2-yl-5-(2-ethylhexanoylamino)-2-pyrrolidin-1-ylbenzamide (CID 5204390) is N-butan-2-yl-5-(2-ethylhexanoylamino)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-butan-2-yl-5-(2-ethylhexanoylamino)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-butan-2-yl-5-(2-ethylhexanoylamino)-2-pyrrolidin-1-ylbenzamide is CCCCC(CC)C(=O)Nc1ccc(N2CCCC2)c(C(=O)NC(C)CC)c1.
What is the InChIKey of N-butan-2-yl-5-(2-ethylhexanoylamino)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is ADTMIGNBEFXRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O2/c1-5-8-11-18(7-3)22(27)25-19-12-13-21(26-14-9-10-15-26)20(16-19)23(28)24-17(4)6-2/h12-13,16-18H,5-11,14-15H2,1-4H3,(H,24,28)(H,25,27).
What are the key properties of N-butan-2-yl-5-(2-ethylhexanoylamino)-2-pyrrolidin-1-ylbenzamide?
N-butan-2-yl-5-(2-ethylhexanoylamino)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 387.57 g/mol, XLogP of 4.97, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-(2-ethylhexanoylamino)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 5204390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).