N-butyl-2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide

C25H31ClN2O4 — CID 132719282

IUPACN-butyl-2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H31ClN2O4/c1-3-4-13-27-25(30)18(2)28(17-20-7-5-6-8-21(20)26)24(29)12-10-19-9-11-22-23(16-19)32-15-14-31-22/h5-9,11,16,18H,3-4,10,12-15,17H2,1-2H3,(H,27,30)
InChIKeyCRISSVUKNOZVNS-UHFFFAOYSA-N
MW458.99 g/mol
LogP4.38
Rot. Bonds10

About N-butyl-2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide

N-butyl-2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide (PubChem CID 132719282) has the molecular formula C25H31ClN2O4 and a molecular weight of 458.99 g/mol. Its IUPAC name is N-butyl-2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide.

Molecular Properties

Compound NameN-butyl-2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide
PubChem CID132719282
Molecular FormulaC25H31ClN2O4
Molecular Weight458.99 g/mol
Exact Mass458.20
IUPAC NameN-butyl-2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide
SMILESCCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2
InChIInChI=1S/C25H31ClN2O4/c1-3-4-13-27-25(30)18(2)28(17-20-7-5-6-8-21(20)26)24(29)12-10-19-9-11-22-23(16-19)32-15-14-31-22/h5-9,11,16,18H,3-4,10,12-15,17H2,1-2H3,(H,27,30)
InChIKeyCRISSVUKNOZVNS-UHFFFAOYSA-N
XLogP4.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.99
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-butylpropanamide
CID 132709800
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-methylphenyl)methyl]amino]-N-butylpropanamide
CID 132709784
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2-chlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100615348
2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133151474
(2R)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100515868
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100509401
2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-N-ethylpropanamide
CID 132669116
N-butyl-2-[(4-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]-3-phenylpropanamide
CID 133231711
2-[3-(1,3-benzodioxol-5-yl)propanoyl-benzylamino]-N-ethylpropanamide
CID 132657376
(2S)-2-[3-(1,3-benzodioxol-5-yl)propanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-butyl-3-phenylpropanamide
CID 100697017
2-[(2-chlorophenyl)methyl-[3-(4-propan-2-ylphenyl)propanoyl]amino]-N-propylpropanamide
CID 132668608
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 132672076

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide?
The IUPAC name of N-butyl-2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide (CID 132719282) is N-butyl-2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide.
What is the SMILES notation for N-butyl-2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide?
The canonical SMILES for N-butyl-2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide is CCCCNC(=O)C(C)N(Cc1ccccc1Cl)C(=O)CCc1ccc2c(c1)OCCO2.
What is the InChIKey of N-butyl-2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide?
The InChIKey is CRISSVUKNOZVNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN2O4/c1-3-4-13-27-25(30)18(2)28(17-20-7-5-6-8-21(20)26)24(29)12-10-19-9-11-22-23(16-19)32-15-14-31-22/h5-9,11,16,18H,3-4,10,12-15,17H2,1-2H3,(H,27,30).
What are the key properties of N-butyl-2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide?
N-butyl-2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide has a molecular weight of 458.99 g/mol, XLogP of 4.38, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2-chlorophenyl)methyl-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanoyl]amino]propanamide is sourced from PubChem (CID 132719282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).