(2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide

C17H18N2O3 — CID 40680582

IUPAC(2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide
SMILESC[C@@H](Nc1ccc2c(c1)OCO2)C(=O)NCc1ccccc1
InChIInChI=1S/C17H18N2O3/c1-12(17(20)18-10-13-5-3-2-4-6-13)19-14-7-8-15-16(9-14)22-11-21-15/h2-9,12,19H,10-11H2,1H3,(H,18,20)/t12-/m1/s1
InChIKeyPNWQWAMGRXCKRB-GFCCVEGCSA-N
MW298.34 g/mol
LogP2.53
Rot. Bonds5

About (2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide

(2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide (PubChem CID 40680582) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide.

Molecular Properties

Compound Name(2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide
PubChem CID40680582
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide
SMILESC[C@@H](Nc1ccc2c(c1)OCO2)C(=O)NCc1ccccc1
InChIInChI=1S/C17H18N2O3/c1-12(17(20)18-10-13-5-3-2-4-6-13)19-14-7-8-15-16(9-14)22-11-21-15/h2-9,12,19H,10-11H2,1H3,(H,18,20)/t12-/m1/s1
InChIKeyPNWQWAMGRXCKRB-GFCCVEGCSA-N
XLogP2.53
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(1,3-benzodioxol-5-ylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 51969580
2-(1,3-benzodioxol-5-ylamino)-N-(3-methylbutyl)propanamide
CID 43112699
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(4-bromo-3-methylanilino)propanamide
CID 2652780
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(3-chloro-4-methylanilino)propanamide
CID 7928483
(2S)-2-(1,3-benzodioxol-5-ylamino)-N-(2,2,2-trifluoroethyl)propanamide
CID 40940064
2-(1,3-benzodioxol-5-ylamino)-N-(4-phenylmethoxyphenyl)propanamide
CID 71903508
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-[(4-methoxyphenyl)methyl]propanamide
CID 25354189
benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 17443048
4-N-(1,3-benzodioxol-5-yl)-1-N-benzylbenzene-1,4-dicarboxamide
CID 109046758
N-benzyl-2-(4-tert-butylanilino)propanamide
CID 134062813
3-(1,3-benzodioxol-5-ylamino)-2-methylbutanoic acid
CID 79391403
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-benzylurea
CID 17457631

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide?
The IUPAC name of (2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide (CID 40680582) is (2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide.
What is the SMILES notation for (2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide?
The canonical SMILES for (2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide is C[C@@H](Nc1ccc2c(c1)OCO2)C(=O)NCc1ccccc1.
What is the InChIKey of (2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide?
The InChIKey is PNWQWAMGRXCKRB-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-12(17(20)18-10-13-5-3-2-4-6-13)19-14-7-8-15-16(9-14)22-11-21-15/h2-9,12,19H,10-11H2,1H3,(H,18,20)/t12-/m1/s1.
What are the key properties of (2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide?
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide has a molecular weight of 298.34 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide is sourced from PubChem (CID 40680582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).