[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

C22H29N3O6 — CID 16596089

IUPAC[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C22H29N3O6/c26-20(16-31-21(27)9-8-18-6-2-3-7-19(18)25(28)29)23-17-22(10-4-1-5-11-22)24-12-14-30-15-13-24/h2-3,6-9H,1,4-5,10-17H2,(H,23,26)/b9-8+
InChIKeyMZSGDLJEZZZBSW-CMDGGOBGSA-N
MW431.49 g/mol
LogP2.30
Rot. Bonds8

About [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate

[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (PubChem CID 16596089) has the molecular formula C22H29N3O6 and a molecular weight of 431.49 g/mol. Its IUPAC name is [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
PubChem CID16596089
Molecular FormulaC22H29N3O6
Molecular Weight431.49 g/mol
Exact Mass431.21
IUPAC Name[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C22H29N3O6/c26-20(16-31-21(27)9-8-18-6-2-3-7-19(18)25(28)29)23-17-22(10-4-1-5-11-22)24-12-14-30-15-13-24/h2-3,6-9H,1,4-5,10-17H2,(H,23,26)/b9-8+
InChIKeyMZSGDLJEZZZBSW-CMDGGOBGSA-N
XLogP2.30
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(5-bromo-2-fluorophenyl)prop-2-enoate
CID 46534991
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 43040015
[2-oxo-2-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287779
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 16569475
(E)-3-(2-methoxyphenyl)-N-[(1-morpholin-4-ylcyclohexyl)methyl]prop-2-enamide
CID 30254928
[2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287837
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2543710
N-[(1-morpholin-4-ylcyclohexyl)methyl]-3-phenylpropanamide
CID 18150652
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 2533583
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 7794360
2-methyl-1-[(1-morpholin-4-ylcyclohexyl)methyl]-3-[(2-nitrophenyl)methyl]guanidine
CID 111003831
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 55476142

Frequently Asked Questions

What is the IUPAC name of [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The IUPAC name of [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate (CID 16596089) is [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate.
What is the SMILES notation for [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The canonical SMILES for [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccccc1[N+](=O)[O-])NCC1(N2CCOCC2)CCCCC1.
What is the InChIKey of [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
The InChIKey is MZSGDLJEZZZBSW-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H29N3O6/c26-20(16-31-21(27)9-8-18-6-2-3-7-19(18)25(28)29)23-17-22(10-4-1-5-11-22)24-12-14-30-15-13-24/h2-3,6-9H,1,4-5,10-17H2,(H,23,26)/b9-8+.
What are the key properties of [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate?
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate has a molecular weight of 431.49 g/mol, XLogP of 2.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate is sourced from PubChem (CID 16596089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).