N-cyclohexyl-N-(2-hydroxyethyl)-4-[3-(3-hydroxypropyl)-4-nitrophenoxy]butanamide

C21H32N2O6 — CID 70516624

IUPACN-cyclohexyl-N-(2-hydroxyethyl)-4-[3-(3-hydroxypropyl)-4-nitrophenoxy]butanamide
SMILESO=C(CCCOc1ccc([N+](=O)[O-])c(CCCO)c1)N(CCO)C1CCCCC1
InChIInChI=1S/C21H32N2O6/c24-13-4-6-17-16-19(10-11-20(17)23(27)28)29-15-5-9-21(26)22(12-14-25)18-7-2-1-3-8-18/h10-11,16,18,24-25H,1-9,12-15H2
InChIKeyDHOKJMAPKAZYOP-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.83
Rot. Bonds12

About N-cyclohexyl-N-(2-hydroxyethyl)-4-[3-(3-hydroxypropyl)-4-nitrophenoxy]butanamide

N-cyclohexyl-N-(2-hydroxyethyl)-4-[3-(3-hydroxypropyl)-4-nitrophenoxy]butanamide (PubChem CID 70516624) has the molecular formula C21H32N2O6 and a molecular weight of 408.50 g/mol. Its IUPAC name is N-cyclohexyl-N-(2-hydroxyethyl)-4-[3-(3-hydroxypropyl)-4-nitrophenoxy]butanamide.

Molecular Properties

Compound NameN-cyclohexyl-N-(2-hydroxyethyl)-4-[3-(3-hydroxypropyl)-4-nitrophenoxy]butanamide
PubChem CID70516624
Molecular FormulaC21H32N2O6
Molecular Weight408.50 g/mol
Exact Mass408.23
IUPAC NameN-cyclohexyl-N-(2-hydroxyethyl)-4-[3-(3-hydroxypropyl)-4-nitrophenoxy]butanamide
SMILESO=C(CCCOc1ccc([N+](=O)[O-])c(CCCO)c1)N(CCO)C1CCCCC1
InChIInChI=1S/C21H32N2O6/c24-13-4-6-17-16-19(10-11-20(17)23(27)28)29-15-5-9-21(26)22(12-14-25)18-7-2-1-3-8-18/h10-11,16,18,24-25H,1-9,12-15H2
InChIKeyDHOKJMAPKAZYOP-UHFFFAOYSA-N
XLogP2.83
TPSA113.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-4-(3-formyl-4-nitrophenoxy)-N-(2-hydroxyethyl)butanamide
CID 13364984
4-(2-acetyl-3-nitrophenoxy)-N-cyclohexyl-N-(2-hydroxyethyl)butanamide
CID 56975085
methyl 2-[cyclohexyl-[4-[3-(1-hydroxyethyl)-4-nitrophenoxy]butanoyl]amino]acetate
CID 70434636
4-(4-bromophenoxy)-N-cyclopropyl-N-(2-hydroxyethyl)butanamide
CID 43576564
3-(4-bromophenoxy)-N-cyclobutyl-N-(2-hydroxyethyl)propanamide
CID 102684243
N-(3-hydroxycyclohexyl)-N-(2-hydroxyethyl)-4-[(2-oxo-1H-quinolin-6-yl)oxy]butanamide
CID 13288178
N-cyclobutyl-3-(3-fluorophenoxy)-N-(3-hydroxypropyl)propanamide
CID 102866340
methyl 2-[cyclohexyl-[4-(3-formyl-4-nitrophenoxy)butanoyl]amino]hexanoate
CID 88661428
2-[cyclohexyl-[2-(2-nitrophenyl)ethyl]amino]ethanol
CID 63062306
6-[cyclohexyl(2-hydroxyethyl)amino]-6-oxohexanoic acid
CID 54875131
N-cyclohexyl-4-[(2-oxo-1H-quinolin-6-yl)oxy]-N-(2-phenylethyl)butanamide
CID 15572912
2-[(5-chloro-2-nitrophenyl)methyl-cyclopentylamino]ethanol
CID 79580074

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-(2-hydroxyethyl)-4-[3-(3-hydroxypropyl)-4-nitrophenoxy]butanamide?
The IUPAC name of N-cyclohexyl-N-(2-hydroxyethyl)-4-[3-(3-hydroxypropyl)-4-nitrophenoxy]butanamide (CID 70516624) is N-cyclohexyl-N-(2-hydroxyethyl)-4-[3-(3-hydroxypropyl)-4-nitrophenoxy]butanamide.
What is the SMILES notation for N-cyclohexyl-N-(2-hydroxyethyl)-4-[3-(3-hydroxypropyl)-4-nitrophenoxy]butanamide?
The canonical SMILES for N-cyclohexyl-N-(2-hydroxyethyl)-4-[3-(3-hydroxypropyl)-4-nitrophenoxy]butanamide is O=C(CCCOc1ccc([N+](=O)[O-])c(CCCO)c1)N(CCO)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-N-(2-hydroxyethyl)-4-[3-(3-hydroxypropyl)-4-nitrophenoxy]butanamide?
The InChIKey is DHOKJMAPKAZYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O6/c24-13-4-6-17-16-19(10-11-20(17)23(27)28)29-15-5-9-21(26)22(12-14-25)18-7-2-1-3-8-18/h10-11,16,18,24-25H,1-9,12-15H2.
What are the key properties of N-cyclohexyl-N-(2-hydroxyethyl)-4-[3-(3-hydroxypropyl)-4-nitrophenoxy]butanamide?
N-cyclohexyl-N-(2-hydroxyethyl)-4-[3-(3-hydroxypropyl)-4-nitrophenoxy]butanamide has a molecular weight of 408.50 g/mol, XLogP of 2.83, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-(2-hydroxyethyl)-4-[3-(3-hydroxypropyl)-4-nitrophenoxy]butanamide is sourced from PubChem (CID 70516624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).