N-[4-(2-aminooxiran-2-yl)phenyl]-2-imino-2-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]phenyl]acetamide

C28H29N5O4 — CID 163486986

IUPACN-[4-(2-aminooxiran-2-yl)phenyl]-2-imino-2-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]phenyl]acetamide
SMILES[H]/N=C(/C(=O)Nc1ccc(C2(N)CO2)cc1)c1ccccc1NCc1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C28H29N5O4/c29-25(26(34)32-22-11-9-21(10-12-22)28(30)18-37-28)23-3-1-2-4-24(23)31-17-19-5-7-20(8-6-19)27(35)33-13-15-36-16-14-33/h1-12,29,31H,13-18,30H2,(H,32,34)/b29-25+
InChIKeyCJJOVJRCBBMNRK-XLVZBRSZSA-N
MW499.57 g/mol
LogP2.92
Rot. Bonds8

About N-[4-(2-aminooxiran-2-yl)phenyl]-2-imino-2-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]phenyl]acetamide

N-[4-(2-aminooxiran-2-yl)phenyl]-2-imino-2-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]phenyl]acetamide (PubChem CID 163486986) has the molecular formula C28H29N5O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is N-[4-(2-aminooxiran-2-yl)phenyl]-2-imino-2-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-(2-aminooxiran-2-yl)phenyl]-2-imino-2-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]phenyl]acetamide
PubChem CID163486986
Molecular FormulaC28H29N5O4
Molecular Weight499.57 g/mol
Exact Mass499.22
IUPAC NameN-[4-(2-aminooxiran-2-yl)phenyl]-2-imino-2-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]phenyl]acetamide
SMILES[H]/N=C(/C(=O)Nc1ccc(C2(N)CO2)cc1)c1ccccc1NCc1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C28H29N5O4/c29-25(26(34)32-22-11-9-21(10-12-22)28(30)18-37-28)23-3-1-2-4-24(23)31-17-19-5-7-20(8-6-19)27(35)33-13-15-36-16-14-33/h1-12,29,31H,13-18,30H2,(H,32,34)/b29-25+
InChIKeyCJJOVJRCBBMNRK-XLVZBRSZSA-N
XLogP2.92
TPSA133.07 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 52.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4-tert-butylphenyl)methylamino]phenyl]-2-imino-N-(4-piperidin-1-ylphenyl)acetamide
CID 143870865
2-imino-2-[2-[(4-methylsulfanylphenyl)methylamino]phenyl]-N-(4-piperidin-1-ylphenyl)acetamide
CID 143870903
2-(2-acetamidophenyl)-N-[4-(morpholine-4-carbonyl)phenyl]-2-oxoacetamide
CID 4993979
[4-[[4-(hydroxymethyl)phenyl]methylamino]phenyl]-morpholin-4-ylmethanone
CID 110006533
2-(2-chloroanilino)-N-[4-(morpholine-4-carbonyl)phenyl]acetamide
CID 54810418
2-[4-(morpholine-4-carbonyl)anilino]-N-phenylacetamide
CID 54832695
4-[(2-carbamimidoylanilino)methyl]benzoic acid
CID 82253624
N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-phenylacetamide
CID 17194989
[5-(benzylamino)-2-pyridinyl]-morpholin-4-ylmethanone
CID 109184568
morpholin-4-yl-[4-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]phenyl]methanone
CID 33383192
N-[4-[[2-[4-(morpholine-4-carbonyl)anilino]-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
CID 54839339
4-(acetamidomethyl)-N-[2-methyl-3-(morpholine-4-carbonyl)phenyl]benzamide
CID 136578771

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-aminooxiran-2-yl)phenyl]-2-imino-2-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]phenyl]acetamide?
The IUPAC name of N-[4-(2-aminooxiran-2-yl)phenyl]-2-imino-2-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]phenyl]acetamide (CID 163486986) is N-[4-(2-aminooxiran-2-yl)phenyl]-2-imino-2-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]phenyl]acetamide.
What is the SMILES notation for N-[4-(2-aminooxiran-2-yl)phenyl]-2-imino-2-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]phenyl]acetamide?
The canonical SMILES for N-[4-(2-aminooxiran-2-yl)phenyl]-2-imino-2-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]phenyl]acetamide is [H]/N=C(/C(=O)Nc1ccc(C2(N)CO2)cc1)c1ccccc1NCc1ccc(C(=O)N2CCOCC2)cc1.
What is the InChIKey of N-[4-(2-aminooxiran-2-yl)phenyl]-2-imino-2-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]phenyl]acetamide?
The InChIKey is CJJOVJRCBBMNRK-XLVZBRSZSA-N. The full InChI is InChI=1S/C28H29N5O4/c29-25(26(34)32-22-11-9-21(10-12-22)28(30)18-37-28)23-3-1-2-4-24(23)31-17-19-5-7-20(8-6-19)27(35)33-13-15-36-16-14-33/h1-12,29,31H,13-18,30H2,(H,32,34)/b29-25+.
What are the key properties of N-[4-(2-aminooxiran-2-yl)phenyl]-2-imino-2-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]phenyl]acetamide?
N-[4-(2-aminooxiran-2-yl)phenyl]-2-imino-2-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]phenyl]acetamide has a molecular weight of 499.57 g/mol, XLogP of 2.92, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-aminooxiran-2-yl)phenyl]-2-imino-2-[2-[[4-(morpholine-4-carbonyl)phenyl]methylamino]phenyl]acetamide is sourced from PubChem (CID 163486986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).