methyl 4-[[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]amino]-3-nitrobenzoate

C19H27N3O5 — CID 129250978

IUPACmethyl 4-[[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]amino]-3-nitrobenzoate
SMILESCCN(C(=O)CCNc1ccc(C(=O)OC)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C19H27N3O5/c1-3-21(15-7-5-4-6-8-15)18(23)11-12-20-16-10-9-14(19(24)27-2)13-17(16)22(25)26/h9-10,13,15,20H,3-8,11-12H2,1-2H3
InChIKeyGGUMJGYQOSUBHF-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.36
Rot. Bonds8

About methyl 4-[[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]amino]-3-nitrobenzoate

methyl 4-[[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]amino]-3-nitrobenzoate (PubChem CID 129250978) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl 4-[[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]amino]-3-nitrobenzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]amino]-3-nitrobenzoate
PubChem CID129250978
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Namemethyl 4-[[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]amino]-3-nitrobenzoate
SMILESCCN(C(=O)CCNc1ccc(C(=O)OC)cc1[N+](=O)[O-])C1CCCCC1
InChIInChI=1S/C19H27N3O5/c1-3-21(15-7-5-4-6-8-15)18(23)11-12-20-16-10-9-14(19(24)27-2)13-17(16)22(25)26/h9-10,13,15,20H,3-8,11-12H2,1-2H3
InChIKeyGGUMJGYQOSUBHF-UHFFFAOYSA-N
XLogP3.36
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.36
H-Bond Donors ≤ 51
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'}

Analyze methyl 4-[[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]amino]-3-nitrobenzoate with MolForge

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Related Compounds

[2-[cyclohexyl(ethyl)amino]-2-oxoethyl] 4-(methylamino)-3-nitrobenzoate
CID 7650963
methyl 4-[2-(dimethylamino)ethylamino]-3-nitrobenzoate
CID 19811345
methyl 4-(dodecylamino)-3-nitrobenzoate
CID 10883015
methyl 4-[2-(2-methoxyethoxy)ethylamino]-3-nitrobenzoate
CID 177149291
ethyl 4-(cyclopentylamino)-3-nitrobenzoate
CID 86240601
N-cyclohexyl-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 51254591
methyl 4-(2-cyanoethylamino)-3-nitrobenzoate
CID 66987661
4-(2-cyclohexylethylamino)-3-nitrobenzoic acid
CID 63538491
ethyl 3-[4-(diethylcarbamoyl)-2-nitroanilino]propanoate
CID 22181355
methyl 4-(cyclohexylmethyl)-3-nitrobenzoate
CID 158001180
methyl 4-[2-(4-bromophenyl)ethylamino]-3-nitrobenzoate
CID 126455332
methyl 3-(4-carbamoyl-2-nitroanilino)propanoate
CID 26453888

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]amino]-3-nitrobenzoate?
The IUPAC name of methyl 4-[[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]amino]-3-nitrobenzoate (CID 129250978) is methyl 4-[[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]amino]-3-nitrobenzoate.
What is the SMILES notation for methyl 4-[[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]amino]-3-nitrobenzoate?
The canonical SMILES for methyl 4-[[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]amino]-3-nitrobenzoate is CCN(C(=O)CCNc1ccc(C(=O)OC)cc1[N+](=O)[O-])C1CCCCC1.
What is the InChIKey of methyl 4-[[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]amino]-3-nitrobenzoate?
The InChIKey is GGUMJGYQOSUBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-3-21(15-7-5-4-6-8-15)18(23)11-12-20-16-10-9-14(19(24)27-2)13-17(16)22(25)26/h9-10,13,15,20H,3-8,11-12H2,1-2H3.
What are the key properties of methyl 4-[[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]amino]-3-nitrobenzoate?
methyl 4-[[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]amino]-3-nitrobenzoate has a molecular weight of 377.44 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[cyclohexyl(ethyl)amino]-3-oxopropyl]amino]-3-nitrobenzoate is sourced from PubChem (CID 129250978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).