N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenylcyclopentane-1-carboxamide

C21H23NO3 — CID 790018

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenylcyclopentane-1-carboxamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)C1(c2ccccc2)CCCC1
InChIInChI=1S/C21H23NO3/c23-20(21(12-6-7-13-21)16-8-2-1-3-9-16)22-14-17-15-24-18-10-4-5-11-19(18)25-17/h1-5,8-11,17H,6-7,12-15H2,(H,22,23)/t17-/m0/s1
InChIKeySYWKHTFVFXAXFB-KRWDZBQOSA-N
MW337.42 g/mol
LogP3.45
Rot. Bonds4

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenylcyclopentane-1-carboxamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenylcyclopentane-1-carboxamide (PubChem CID 790018) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenylcyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenylcyclopentane-1-carboxamide
PubChem CID790018
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenylcyclopentane-1-carboxamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)C1(c2ccccc2)CCCC1
InChIInChI=1S/C21H23NO3/c23-20(21(12-6-7-13-21)16-8-2-1-3-9-16)22-14-17-15-24-18-10-4-5-11-19(18)25-17/h1-5,8-11,17H,6-7,12-15H2,(H,22,23)/t17-/m0/s1
InChIKeySYWKHTFVFXAXFB-KRWDZBQOSA-N
XLogP3.45
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-phenylcyclopenta-2,4-diene-1-carboxamide
CID 23994011
2-(1-aminocyclopentyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 64679625
2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylcarbamoyl]benzoic acid
CID 6931697
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)adamantane-1-carboxamide
CID 42908434
N-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)ethyl]-1-(4-fluorophenyl)cyclopropane-1-carboxamide
CID 72850967
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119679855
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-phenylurea
CID 4738249
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
(E)-4-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-4-oxobut-2-enoic acid
CID 51680372
N-(cyclopropylmethyl)-1-phenylcyclobutane-1-carboxamide
CID 34832176
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylcarbamoylamino)-2-oxoethyl] 1-(3-fluorophenyl)cyclopentane-1-carboxylate
CID 16526243
3-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 1251106

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenylcyclopentane-1-carboxamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenylcyclopentane-1-carboxamide (CID 790018) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenylcyclopentane-1-carboxamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenylcyclopentane-1-carboxamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenylcyclopentane-1-carboxamide is O=C(NC[C@H]1COc2ccccc2O1)C1(c2ccccc2)CCCC1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenylcyclopentane-1-carboxamide?
The InChIKey is SYWKHTFVFXAXFB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23NO3/c23-20(21(12-6-7-13-21)16-8-2-1-3-9-16)22-14-17-15-24-18-10-4-5-11-19(18)25-17/h1-5,8-11,17H,6-7,12-15H2,(H,22,23)/t17-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenylcyclopentane-1-carboxamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenylcyclopentane-1-carboxamide has a molecular weight of 337.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-phenylcyclopentane-1-carboxamide is sourced from PubChem (CID 790018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).