N-[3-[[(2S)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide

C23H27N3O4 — CID 1059186

IUPACN-[3-[[(2S)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide
SMILESCC[C@H](C)NC(=O)c1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1N1CCCC1
InChIInChI=1S/C23H27N3O4/c1-3-15(2)24-23(28)18-13-17(7-8-19(18)26-10-4-5-11-26)25-22(27)16-6-9-20-21(12-16)30-14-29-20/h6-9,12-13,15H,3-5,10-11,14H2,1-2H3,(H,24,28)(H,25,27)/t15-/m0/s1
InChIKeyHYUPSJADLMTALP-HNNXBMFYSA-N
MW409.49 g/mol
LogP3.80
Rot. Bonds6

About N-[3-[[(2S)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide

N-[3-[[(2S)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 1059186) has the molecular formula C23H27N3O4 and a molecular weight of 409.49 g/mol. Its IUPAC name is N-[3-[[(2S)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[[(2S)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide
PubChem CID1059186
Molecular FormulaC23H27N3O4
Molecular Weight409.49 g/mol
Exact Mass409.20
IUPAC NameN-[3-[[(2S)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide
SMILESCC[C@H](C)NC(=O)c1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1N1CCCC1
InChIInChI=1S/C23H27N3O4/c1-3-15(2)24-23(28)18-13-17(7-8-19(18)26-10-4-5-11-26)25-22(27)16-6-9-20-21(12-16)30-14-29-20/h6-9,12-13,15H,3-5,10-11,14H2,1-2H3,(H,24,28)(H,25,27)/t15-/m0/s1
InChIKeyHYUPSJADLMTALP-HNNXBMFYSA-N
XLogP3.80
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[(2R)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]naphthalene-2-carboxamide
CID 1059167
N-[(2S)-butan-2-yl]-5-[(4-tert-butylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 7356635
N-[(2R)-butan-2-yl]-5-[(4-ethylbenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 1059189
5-[(4-bromobenzoyl)amino]-N-butan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 5219659
N-[(2S)-butan-2-yl]-5-(dimethylcarbamoylamino)-2-pyrrolidin-1-ylbenzamide
CID 771510
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-butan-2-yl-5-[(3-methoxybenzoyl)amino]-2-piperidin-1-ylbenzamide
CID 3430014
N-butan-2-yl-5-(cyclopropanecarbonylamino)-2-pyrrolidin-1-ylbenzamide
CID 42755696
N-[(2R)-butan-2-yl]-5-[(3-nitrobenzoyl)amino]-2-pyrrolidin-1-ylbenzamide
CID 1059138
N-[(2R)-butan-2-yl]-5-[(4-chlorophenyl)carbamoylamino]-2-pyrrolidin-1-ylbenzamide
CID 1065276
N-[(2R)-butan-2-yl]-5-(2,2-dimethylpropanoylamino)-2-piperidin-1-ylbenzamide
CID 7129874

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2S)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[3-[[(2S)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide (CID 1059186) is N-[3-[[(2S)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[3-[[(2S)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[3-[[(2S)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide is CC[C@H](C)NC(=O)c1cc(NC(=O)c2ccc3c(c2)OCO3)ccc1N1CCCC1.
What is the InChIKey of N-[3-[[(2S)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is HYUPSJADLMTALP-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H27N3O4/c1-3-15(2)24-23(28)18-13-17(7-8-19(18)26-10-4-5-11-26)25-22(27)16-6-9-20-21(12-16)30-14-29-20/h6-9,12-13,15H,3-5,10-11,14H2,1-2H3,(H,24,28)(H,25,27)/t15-/m0/s1.
What are the key properties of N-[3-[[(2S)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide?
N-[3-[[(2S)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 409.49 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2S)-butan-2-yl]carbamoyl]-4-pyrrolidin-1-ylphenyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 1059186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).