(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-(furan-2-ylmethyl)propanamide

C18H22N2O4 — CID 124556782

IUPAC(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-(furan-2-ylmethyl)propanamide
SMILESC[C@H](NCc1cccc2c1OCCCO2)C(=O)NCc1ccco1
InChIInChI=1S/C18H22N2O4/c1-13(18(21)20-12-15-6-3-8-22-15)19-11-14-5-2-7-16-17(14)24-10-4-9-23-16/h2-3,5-8,13,19H,4,9-12H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeySMGFLGZDCRQVAC-ZDUSSCGKSA-N
MW330.38 g/mol
LogP2.24
Rot. Bonds6

About (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-(furan-2-ylmethyl)propanamide

(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-(furan-2-ylmethyl)propanamide (PubChem CID 124556782) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-(furan-2-ylmethyl)propanamide
PubChem CID124556782
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-(furan-2-ylmethyl)propanamide
SMILESC[C@H](NCc1cccc2c1OCCCO2)C(=O)NCc1ccco1
InChIInChI=1S/C18H22N2O4/c1-13(18(21)20-12-15-6-3-8-22-15)19-11-14-5-2-7-16-17(14)24-10-4-9-23-16/h2-3,5-8,13,19H,4,9-12H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeySMGFLGZDCRQVAC-ZDUSSCGKSA-N
XLogP2.24
TPSA72.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,3-dichlorophenyl)methylamino]-N-(furan-2-ylmethyl)propanamide
CID 119129007
N-(furan-2-ylmethyl)-2-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanamide
CID 119129029
2-[[1-(dimethylamino)cyclopentyl]methylamino]-N-(furan-2-ylmethyl)propanamide
CID 78915193
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)pentan-3-amine
CID 43583310
2-[[1-(furan-2-ylmethylamino)-1-oxopropan-2-yl]amino]acetic acid
CID 43466208
N-(furan-2-ylmethyl)-2-[2-[methyl(propan-2-yl)amino]ethylamino]propanamide
CID 62639953
2-[[2-(dimethylamino)-2-methylpropyl]amino]-N-(furan-2-ylmethyl)propanamide
CID 54940460
2-(cyclobutylamino)-N-(furan-2-ylmethyl)propanamide
CID 62414574
N-(furan-2-ylmethyl)-2-[(4-methylphenyl)methylamino]propanamide
CID 43084593
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-2-phenylacetic acid
CID 120510360
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
2-(2-aminoethylamino)-N-(furan-2-ylmethyl)propanamide
CID 62139964

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-(furan-2-ylmethyl)propanamide (CID 124556782) is (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-(furan-2-ylmethyl)propanamide is C[C@H](NCc1cccc2c1OCCCO2)C(=O)NCc1ccco1.
What is the InChIKey of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-(furan-2-ylmethyl)propanamide?
The InChIKey is SMGFLGZDCRQVAC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-13(18(21)20-12-15-6-3-8-22-15)19-11-14-5-2-7-16-17(14)24-10-4-9-23-16/h2-3,5-8,13,19H,4,9-12H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-(furan-2-ylmethyl)propanamide?
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-(furan-2-ylmethyl)propanamide has a molecular weight of 330.38 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 124556782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).