(2S)-2-(azepan-1-yl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide

C23H37N3O4 — CID 9323693

IUPAC(2S)-2-(azepan-1-yl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H](C)N1CCCCCC1
InChIInChI=1S/C23H37N3O4/c1-4-29-21-17-20(26-12-14-28-15-13-26)22(30-5-2)16-19(21)24-23(27)18(3)25-10-8-6-7-9-11-25/h16-18H,4-15H2,1-3H3,(H,24,27)/t18-/m0/s1
InChIKeyAFMBLIKULRZCCH-SFHVURJKSA-N
MW419.57 g/mol
LogP3.52
Rot. Bonds8

About (2S)-2-(azepan-1-yl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide

(2S)-2-(azepan-1-yl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide (PubChem CID 9323693) has the molecular formula C23H37N3O4 and a molecular weight of 419.57 g/mol. Its IUPAC name is (2S)-2-(azepan-1-yl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(azepan-1-yl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide
PubChem CID9323693
Molecular FormulaC23H37N3O4
Molecular Weight419.57 g/mol
Exact Mass419.28
IUPAC Name(2S)-2-(azepan-1-yl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H](C)N1CCCCCC1
InChIInChI=1S/C23H37N3O4/c1-4-29-21-17-20(26-12-14-28-15-13-26)22(30-5-2)16-19(21)24-23(27)18(3)25-10-8-6-7-9-11-25/h16-18H,4-15H2,1-3H3,(H,24,27)/t18-/m0/s1
InChIKeyAFMBLIKULRZCCH-SFHVURJKSA-N
XLogP3.52
TPSA63.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.57
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 41056650
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide
CID 98215981
1-(2,5-diethoxy-4-morpholin-4-ylphenyl)-3-propan-2-ylthiourea
CID 8627378
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-phenoxypropanamide
CID 3450203
[2-(2,5-diethoxy-4-morpholin-4-ylanilino)-2-oxoethyl] 2-methylpropanoate
CID 7780747
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-methylsulfanylacetamide
CID 9079407
(2R)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 41204315
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-pyrrolidin-1-ium-1-ylacetamide
CID 7395843
N-[1-(2,5-diethoxy-4-morpholin-4-ylanilino)-3-methyl-1-oxopentan-2-yl]benzamide
CID 55345333
2-[cyclohexyl(ethyl)amino]-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 3447844
2-butoxy-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)acetamide
CID 3508709
(1R,6R)-6-[(2,5-diethoxy-4-morpholin-4-ylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1139568

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(azepan-1-yl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide?
The IUPAC name of (2S)-2-(azepan-1-yl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide (CID 9323693) is (2S)-2-(azepan-1-yl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide.
What is the SMILES notation for (2S)-2-(azepan-1-yl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide?
The canonical SMILES for (2S)-2-(azepan-1-yl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide is CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)[C@H](C)N1CCCCCC1.
What is the InChIKey of (2S)-2-(azepan-1-yl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide?
The InChIKey is AFMBLIKULRZCCH-SFHVURJKSA-N. The full InChI is InChI=1S/C23H37N3O4/c1-4-29-21-17-20(26-12-14-28-15-13-26)22(30-5-2)16-19(21)24-23(27)18(3)25-10-8-6-7-9-11-25/h16-18H,4-15H2,1-3H3,(H,24,27)/t18-/m0/s1.
What are the key properties of (2S)-2-(azepan-1-yl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide?
(2S)-2-(azepan-1-yl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide has a molecular weight of 419.57 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(azepan-1-yl)-N-(2,5-diethoxy-4-morpholin-4-ylphenyl)propanamide is sourced from PubChem (CID 9323693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).