methyl 2-[cyclohexyl-[4-[3-(1-hydroxyethyl)-4-nitrophenoxy]butanoyl]amino]acetate

C21H30N2O7 — CID 70434636

IUPACmethyl 2-[cyclohexyl-[4-[3-(1-hydroxyethyl)-4-nitrophenoxy]butanoyl]amino]acetate
SMILESCOC(=O)CN(C(=O)CCCOc1ccc([N+](=O)[O-])c(C(C)O)c1)C1CCCCC1
InChIInChI=1S/C21H30N2O7/c1-15(24)18-13-17(10-11-19(18)23(27)28)30-12-6-9-20(25)22(14-21(26)29-2)16-7-4-3-5-8-16/h10-11,13,15-16,24H,3-9,12,14H2,1-2H3
InChIKeyDHTJZTOIAHRQEZ-UHFFFAOYSA-N
MW422.48 g/mol
LogP3.14
Rot. Bonds10

About methyl 2-[cyclohexyl-[4-[3-(1-hydroxyethyl)-4-nitrophenoxy]butanoyl]amino]acetate

methyl 2-[cyclohexyl-[4-[3-(1-hydroxyethyl)-4-nitrophenoxy]butanoyl]amino]acetate (PubChem CID 70434636) has the molecular formula C21H30N2O7 and a molecular weight of 422.48 g/mol. Its IUPAC name is methyl 2-[cyclohexyl-[4-[3-(1-hydroxyethyl)-4-nitrophenoxy]butanoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[cyclohexyl-[4-[3-(1-hydroxyethyl)-4-nitrophenoxy]butanoyl]amino]acetate
PubChem CID70434636
Molecular FormulaC21H30N2O7
Molecular Weight422.48 g/mol
Exact Mass422.21
IUPAC Namemethyl 2-[cyclohexyl-[4-[3-(1-hydroxyethyl)-4-nitrophenoxy]butanoyl]amino]acetate
SMILESCOC(=O)CN(C(=O)CCCOc1ccc([N+](=O)[O-])c(C(C)O)c1)C1CCCCC1
InChIInChI=1S/C21H30N2O7/c1-15(24)18-13-17(10-11-19(18)23(27)28)30-12-6-9-20(25)22(14-21(26)29-2)16-7-4-3-5-8-16/h10-11,13,15-16,24H,3-9,12,14H2,1-2H3
InChIKeyDHTJZTOIAHRQEZ-UHFFFAOYSA-N
XLogP3.14
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-cyclohexyl-N-(2-hydroxyethyl)-4-[3-(3-hydroxypropyl)-4-nitrophenoxy]butanamide
CID 70516624
N-cyclohexyl-4-(3-formyl-4-nitrophenoxy)-N-(2-hydroxyethyl)butanamide
CID 13364984
methyl 2-[cyclohexyl-[4-(3-formyl-4-nitrophenoxy)butanoyl]amino]hexanoate
CID 88661428
methyl 2-[cyclopentyl(4-ethoxybutanoyl)amino]acetate
CID 80709869
methyl 2-[N-[4-(3-formyl-4-nitrophenoxy)butanoyl]anilino]acetate
CID 88663022
methyl 2-[4-[(1-butyl-2-oxo-3,5-dihydroimidazo[2,1-b]quinazolin-7-yl)oxy]butanoyl-cyclohexylamino]acetate
CID 70434657
2-[cyclohexyl(methyl)amino]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 4879335
2-[4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoyloxy]ethyl 4-[4-nitro-3-(1-prop-2-enoyloxyethyl)phenoxy]butanoate
CID 172972730
4-(2-acetyl-3-nitrophenoxy)-N-cyclohexyl-N-(2-hydroxyethyl)butanamide
CID 56975085
benzyl 2-[cyclohexyl-[4-cyclohexyl-4-[(5-nitro-2-phenoxy-4-pyridinyl)methylamino]butanoyl]amino]acetate
CID 68958372
methyl 5-(4-chloro-3-nitrophenoxy)pentanoate
CID 161486740
1-[5-(4-methoxyphenyl)-2-nitrophenyl]ethanol
CID 177352466

Frequently Asked Questions

What is the IUPAC name of methyl 2-[cyclohexyl-[4-[3-(1-hydroxyethyl)-4-nitrophenoxy]butanoyl]amino]acetate?
The IUPAC name of methyl 2-[cyclohexyl-[4-[3-(1-hydroxyethyl)-4-nitrophenoxy]butanoyl]amino]acetate (CID 70434636) is methyl 2-[cyclohexyl-[4-[3-(1-hydroxyethyl)-4-nitrophenoxy]butanoyl]amino]acetate.
What is the SMILES notation for methyl 2-[cyclohexyl-[4-[3-(1-hydroxyethyl)-4-nitrophenoxy]butanoyl]amino]acetate?
The canonical SMILES for methyl 2-[cyclohexyl-[4-[3-(1-hydroxyethyl)-4-nitrophenoxy]butanoyl]amino]acetate is COC(=O)CN(C(=O)CCCOc1ccc([N+](=O)[O-])c(C(C)O)c1)C1CCCCC1.
What is the InChIKey of methyl 2-[cyclohexyl-[4-[3-(1-hydroxyethyl)-4-nitrophenoxy]butanoyl]amino]acetate?
The InChIKey is DHTJZTOIAHRQEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O7/c1-15(24)18-13-17(10-11-19(18)23(27)28)30-12-6-9-20(25)22(14-21(26)29-2)16-7-4-3-5-8-16/h10-11,13,15-16,24H,3-9,12,14H2,1-2H3.
What are the key properties of methyl 2-[cyclohexyl-[4-[3-(1-hydroxyethyl)-4-nitrophenoxy]butanoyl]amino]acetate?
methyl 2-[cyclohexyl-[4-[3-(1-hydroxyethyl)-4-nitrophenoxy]butanoyl]amino]acetate has a molecular weight of 422.48 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[cyclohexyl-[4-[3-(1-hydroxyethyl)-4-nitrophenoxy]butanoyl]amino]acetate is sourced from PubChem (CID 70434636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).