[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate

C20H28N4O6 — CID 43040015

IUPAC[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C20H28N4O6/c21-17-5-4-15(24(27)28)12-16(17)19(26)30-13-18(25)22-14-20(6-2-1-3-7-20)23-8-10-29-11-9-23/h4-5,12H,1-3,6-11,13-14,21H2,(H,22,25)
InChIKeyGOTPPVKCUNSUCY-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.49
Rot. Bonds7

About [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate

[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate (PubChem CID 43040015) has the molecular formula C20H28N4O6 and a molecular weight of 420.47 g/mol. Its IUPAC name is [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate.

Molecular Properties

Compound Name[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate
PubChem CID43040015
Molecular FormulaC20H28N4O6
Molecular Weight420.47 g/mol
Exact Mass420.20
IUPAC Name[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate
SMILESNc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)NCC1(N2CCOCC2)CCCCC1
InChIInChI=1S/C20H28N4O6/c21-17-5-4-15(24(27)28)12-16(17)19(26)30-13-18(25)22-14-20(6-2-1-3-7-20)23-8-10-29-11-9-23/h4-5,12H,1-3,6-11,13-14,21H2,(H,22,25)
InChIKeyGOTPPVKCUNSUCY-UHFFFAOYSA-N
XLogP1.49
TPSA137.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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] 4-chloro-2-hydroxybenzoate
CID 55536838
N-[(1-morpholin-4-ylcyclohexyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 31328585
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 9111333
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 16596089
N-[(1-morpholin-4-ylcyclohexyl)methyl]-5-nitro-1-benzothiophene-2-carboxamide
CID 39910206
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 55321198
[2-(2-methylpropylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990130
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730399
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 30670466
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 16569475
[2-(benzylamino)-2-oxoethyl] 2-amino-5-nitrobenzoate
CID 7990287
[2-oxo-2-(propan-2-ylamino)ethyl] 2-morpholin-4-yl-5-nitrobenzoate
CID 7404138

Frequently Asked Questions

What is the IUPAC name of [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The IUPAC name of [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate (CID 43040015) is [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate.
What is the SMILES notation for [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The canonical SMILES for [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate is Nc1ccc([N+](=O)[O-])cc1C(=O)OCC(=O)NCC1(N2CCOCC2)CCCCC1.
What is the InChIKey of [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
The InChIKey is GOTPPVKCUNSUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O6/c21-17-5-4-15(24(27)28)12-16(17)19(26)30-13-18(25)22-14-20(6-2-1-3-7-20)23-8-10-29-11-9-23/h4-5,12H,1-3,6-11,13-14,21H2,(H,22,25).
What are the key properties of [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate?
[2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate has a molecular weight of 420.47 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1-morpholin-4-ylcyclohexyl)methylamino]-2-oxoethyl] 2-amino-5-nitrobenzoate is sourced from PubChem (CID 43040015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).