N-(cyclohexylcarbamoyl)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide

C21H29N3O4 — CID 9444099

IUPACN-(cyclohexylcarbamoyl)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
SMILESO=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)NC(=O)NC1CCCCC1
InChIInChI=1S/C21H29N3O4/c25-20(23-21(26)22-16-5-2-1-3-6-16)14-24-10-4-7-17(24)15-8-9-18-19(13-15)28-12-11-27-18/h8-9,13,16-17H,1-7,10-12,14H2,(H2,22,23,25,26)/t17-/m0/s1
InChIKeyILMMIKJZGYMFAW-KRWDZBQOSA-N
MW387.48 g/mol
LogP2.75
Rot. Bonds4

About N-(cyclohexylcarbamoyl)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide

N-(cyclohexylcarbamoyl)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide (PubChem CID 9444099) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is N-(cyclohexylcarbamoyl)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound NameN-(cyclohexylcarbamoyl)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
PubChem CID9444099
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC NameN-(cyclohexylcarbamoyl)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
SMILESO=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)NC(=O)NC1CCCCC1
InChIInChI=1S/C21H29N3O4/c25-20(23-21(26)22-16-5-2-1-3-6-16)14-24-10-4-7-17(24)15-8-9-18-19(13-15)28-12-11-27-18/h8-9,13,16-17H,1-7,10-12,14H2,(H2,22,23,25,26)/t17-/m0/s1
InChIKeyILMMIKJZGYMFAW-KRWDZBQOSA-N
XLogP2.75
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclopropylcarbamoyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 46802404
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(propylcarbamoyl)acetamide
CID 9402588
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 40846595
N-[[(2R)-butan-2-yl]carbamoyl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 11943770
(2S)-N-(cyclohexylcarbamoyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propanamide
CID 11943754
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2-methylbutan-2-yl)acetamide
CID 27070961
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 55355597
2-[2-(3-bromophenyl)pyrrolidin-1-yl]-N-(cyclopentylcarbamoyl)acetamide
CID 55839341
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 9402996
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 9444879
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 51172227
2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 9445163

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylcarbamoyl)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide?
The IUPAC name of N-(cyclohexylcarbamoyl)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide (CID 9444099) is N-(cyclohexylcarbamoyl)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for N-(cyclohexylcarbamoyl)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for N-(cyclohexylcarbamoyl)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide is O=C(CN1CCC[C@H]1c1ccc2c(c1)OCCO2)NC(=O)NC1CCCCC1.
What is the InChIKey of N-(cyclohexylcarbamoyl)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide?
The InChIKey is ILMMIKJZGYMFAW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29N3O4/c25-20(23-21(26)22-16-5-2-1-3-6-16)14-24-10-4-7-17(24)15-8-9-18-19(13-15)28-12-11-27-18/h8-9,13,16-17H,1-7,10-12,14H2,(H2,22,23,25,26)/t17-/m0/s1.
What are the key properties of N-(cyclohexylcarbamoyl)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide?
N-(cyclohexylcarbamoyl)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide has a molecular weight of 387.48 g/mol, XLogP of 2.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylcarbamoyl)-2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 9444099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).