(2S)-N-(2-chloro-5-nitrophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide

C20H22ClN3O5 — CID 25359885

IUPAC(2S)-N-(2-chloro-5-nitrophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
SMILESCCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)O[C@@H](C)C2
InChIInChI=1S/C20H22ClN3O5/c1-4-28-19-8-13-7-11(2)29-18(13)10-17(19)22-12(3)20(25)23-16-9-14(24(26)27)5-6-15(16)21/h5-6,8-12,22H,4,7H2,1-3H3,(H,23,25)/t11-,12-/m0/s1
InChIKeyMXECPFYVBMSFJU-RYUDHWBXSA-N
MW419.87 g/mol
LogP4.41
Rot. Bonds7

About (2S)-N-(2-chloro-5-nitrophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide

(2S)-N-(2-chloro-5-nitrophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide (PubChem CID 25359885) has the molecular formula C20H22ClN3O5 and a molecular weight of 419.87 g/mol. Its IUPAC name is (2S)-N-(2-chloro-5-nitrophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-5-nitrophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
PubChem CID25359885
Molecular FormulaC20H22ClN3O5
Molecular Weight419.87 g/mol
Exact Mass419.12
IUPAC Name(2S)-N-(2-chloro-5-nitrophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
SMILESCCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)O[C@@H](C)C2
InChIInChI=1S/C20H22ClN3O5/c1-4-28-19-8-13-7-11(2)29-18(13)10-17(19)22-12(3)20(25)23-16-9-14(24(26)27)5-6-15(16)21/h5-6,8-12,22H,4,7H2,1-3H3,(H,23,25)/t11-,12-/m0/s1
InChIKeyMXECPFYVBMSFJU-RYUDHWBXSA-N
XLogP4.41
TPSA102.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(2-chloro-5-nitrophenyl)-2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
CID 25359887
(2S)-2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-N-(4-nitrophenyl)propanamide
CID 25359808
(2S)-N-(2-chlorophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
CID 25342906
(2S)-N-(2,4-dichlorophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
CID 25360069
N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-4-nitrobenzamide
CID 9451778
(2S)-N-(3-cyanophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide
CID 25361084
N-[3-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-3-oxopropyl]-4-nitrobenzamide
CID 34166502
N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119697410
(2S)-N-(2-chloro-5-nitrophenyl)-2-(2-methoxy-5-methylanilino)propanamide
CID 7986614
N-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-5-methylpyrazine-2-carboxamide
CID 27901219
4-amino-2-chloro-N-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)benzamide
CID 119697401
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-5-nitrophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide?
The IUPAC name of (2S)-N-(2-chloro-5-nitrophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide (CID 25359885) is (2S)-N-(2-chloro-5-nitrophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide.
What is the SMILES notation for (2S)-N-(2-chloro-5-nitrophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide?
The canonical SMILES for (2S)-N-(2-chloro-5-nitrophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide is CCOc1cc2c(cc1N[C@@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl)O[C@@H](C)C2.
What is the InChIKey of (2S)-N-(2-chloro-5-nitrophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide?
The InChIKey is MXECPFYVBMSFJU-RYUDHWBXSA-N. The full InChI is InChI=1S/C20H22ClN3O5/c1-4-28-19-8-13-7-11(2)29-18(13)10-17(19)22-12(3)20(25)23-16-9-14(24(26)27)5-6-15(16)21/h5-6,8-12,22H,4,7H2,1-3H3,(H,23,25)/t11-,12-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-5-nitrophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide?
(2S)-N-(2-chloro-5-nitrophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide has a molecular weight of 419.87 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-5-nitrophenyl)-2-[[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]propanamide is sourced from PubChem (CID 25359885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).