N-[(2R)-butan-2-yl]-5-[[(2R)-2-ethylhexanoyl]amino]-2-piperidin-1-ylbenzamide

C24H39N3O2 — CID 7230917

IUPACN-[(2R)-butan-2-yl]-5-[[(2R)-2-ethylhexanoyl]amino]-2-piperidin-1-ylbenzamide
SMILESCCCCC(CC)C(=O)Nc1ccc(N2CCCCC2)c(C(=O)N[C@H](C)CC)c1
InChIInChI=1S/C24H39N3O2/c1-5-8-12-19(7-3)23(28)26-20-13-14-22(27-15-10-9-11-16-27)21(17-20)24(29)25-18(4)6-2/h13-14,17-19H,5-12,15-16H2,1-4H3,(H,25,29)(H,26,28)/t18-,19?/m1/s1
InChIKeyFNDFEFZYOHOPSW-MRTLOADZSA-N
MW401.60 g/mol
LogP5.36
Rot. Bonds10

About N-[(2R)-butan-2-yl]-5-[[(2R)-2-ethylhexanoyl]amino]-2-piperidin-1-ylbenzamide

N-[(2R)-butan-2-yl]-5-[[(2R)-2-ethylhexanoyl]amino]-2-piperidin-1-ylbenzamide (PubChem CID 7230917) has the molecular formula C24H39N3O2 and a molecular weight of 401.60 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-5-[[(2R)-2-ethylhexanoyl]amino]-2-piperidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-5-[[(2R)-2-ethylhexanoyl]amino]-2-piperidin-1-ylbenzamide
PubChem CID7230917
Molecular FormulaC24H39N3O2
Molecular Weight401.60 g/mol
Exact Mass401.30
IUPAC NameN-[(2R)-butan-2-yl]-5-[[(2R)-2-ethylhexanoyl]amino]-2-piperidin-1-ylbenzamide
SMILESCCCCC(CC)C(=O)Nc1ccc(N2CCCCC2)c(C(=O)N[C@H](C)CC)c1
InChIInChI=1S/C24H39N3O2/c1-5-8-12-19(7-3)23(28)26-20-13-14-22(27-15-10-9-11-16-27)21(17-20)24(29)25-18(4)6-2/h13-14,17-19H,5-12,15-16H2,1-4H3,(H,25,29)(H,26,28)/t18-,19?/m1/s1
InChIKeyFNDFEFZYOHOPSW-MRTLOADZSA-N
XLogP5.36
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.60
LogP ≤ 55.36
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-butan-2-yl-5-(2-ethylhexanoylamino)-2-pyrrolidin-1-ylbenzamide
CID 5204390
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-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 7214649
N-butan-2-yl-5-[(4-butylbenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3483776
N-butan-2-yl-5-(cyclobutanecarbonylamino)-2-piperidin-1-ylbenzamide
CID 5238984
N-butan-2-yl-5-(cyclohexanecarbonylamino)-2-pyrrolidin-1-ylbenzamide
CID 4036927
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-[(2S)-butan-2-yl]-5-[(4-tert-butylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 7356635

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-5-[[(2R)-2-ethylhexanoyl]amino]-2-piperidin-1-ylbenzamide?
The IUPAC name of N-[(2R)-butan-2-yl]-5-[[(2R)-2-ethylhexanoyl]amino]-2-piperidin-1-ylbenzamide (CID 7230917) is N-[(2R)-butan-2-yl]-5-[[(2R)-2-ethylhexanoyl]amino]-2-piperidin-1-ylbenzamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-5-[[(2R)-2-ethylhexanoyl]amino]-2-piperidin-1-ylbenzamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-5-[[(2R)-2-ethylhexanoyl]amino]-2-piperidin-1-ylbenzamide is CCCCC(CC)C(=O)Nc1ccc(N2CCCCC2)c(C(=O)N[C@H](C)CC)c1.
What is the InChIKey of N-[(2R)-butan-2-yl]-5-[[(2R)-2-ethylhexanoyl]amino]-2-piperidin-1-ylbenzamide?
The InChIKey is FNDFEFZYOHOPSW-MRTLOADZSA-N. The full InChI is InChI=1S/C24H39N3O2/c1-5-8-12-19(7-3)23(28)26-20-13-14-22(27-15-10-9-11-16-27)21(17-20)24(29)25-18(4)6-2/h13-14,17-19H,5-12,15-16H2,1-4H3,(H,25,29)(H,26,28)/t18-,19?/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-5-[[(2R)-2-ethylhexanoyl]amino]-2-piperidin-1-ylbenzamide?
N-[(2R)-butan-2-yl]-5-[[(2R)-2-ethylhexanoyl]amino]-2-piperidin-1-ylbenzamide has a molecular weight of 401.60 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-5-[[(2R)-2-ethylhexanoyl]amino]-2-piperidin-1-ylbenzamide is sourced from PubChem (CID 7230917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).