(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-[(4-methoxyphenyl)methyl]propanamide

C20H24N2O4 — CID 25354189

IUPAC(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)[C@H](C)Nc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C20H24N2O4/c1-14(20(23)21-13-15-4-7-17(24-2)8-5-15)22-16-6-9-18-19(12-16)26-11-3-10-25-18/h4-9,12,14,22H,3,10-11,13H2,1-2H3,(H,21,23)/t14-/m0/s1
InChIKeyIZMDRISSIRTSFU-AWEZNQCLSA-N
MW356.42 g/mol
LogP2.97
Rot. Bonds6

About (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-[(4-methoxyphenyl)methyl]propanamide

(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 25354189) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-[(4-methoxyphenyl)methyl]propanamide
PubChem CID25354189
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-[(4-methoxyphenyl)methyl]propanamide
SMILESCOc1ccc(CNC(=O)[C@H](C)Nc2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C20H24N2O4/c1-14(20(23)21-13-15-4-7-17(24-2)8-5-15)22-16-6-9-18-19(12-16)26-11-3-10-25-18/h4-9,12,14,22H,3,10-11,13H2,1-2H3,(H,21,23)/t14-/m0/s1
InChIKeyIZMDRISSIRTSFU-AWEZNQCLSA-N
XLogP2.97
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyanilino)propanamide
CID 17436766
(2R)-2-(1,3-benzodioxol-5-ylamino)-N-benzylpropanamide
CID 40680582
(2S)-2-(1,3-benzodioxol-5-yloxy)-N-[(4-methoxyphenyl)methyl]propanamide
CID 2126779
7-methoxy-N-[(4-methoxyphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 50812704
2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-propylpropanamide
CID 43086701
N-butan-2-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
CID 43112666
(2R)-N-[(4-methoxyphenyl)methyl]-2-(propan-2-ylamino)propanamide
CID 9114874
N-tert-butyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
CID 45282112
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 113198645
methyl 2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanoate
CID 22592459
4-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]amino]-N-(4-methoxyphenyl)benzamide
CID 17498842
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[(4-methoxyphenyl)methylcarbamothioyl]amino]acetamide
CID 8770908

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-[(4-methoxyphenyl)methyl]propanamide?
The IUPAC name of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-[(4-methoxyphenyl)methyl]propanamide (CID 25354189) is (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-[(4-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-[(4-methoxyphenyl)methyl]propanamide?
The canonical SMILES for (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)[C@H](C)Nc2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-[(4-methoxyphenyl)methyl]propanamide?
The InChIKey is IZMDRISSIRTSFU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-14(20(23)21-13-15-4-7-17(24-2)8-5-15)22-16-6-9-18-19(12-16)26-11-3-10-25-18/h4-9,12,14,22H,3,10-11,13H2,1-2H3,(H,21,23)/t14-/m0/s1.
What are the key properties of (2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-[(4-methoxyphenyl)methyl]propanamide?
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 356.42 g/mol, XLogP of 2.97, 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-7-ylamino)-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 25354189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).