4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide

C17H27N3O5 — CID 145143024

IUPAC4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide
SMILESCCCNC(=O)CCCOc1cc([N+](=O)[O-])c(C(N)CC)cc1OC
InChIInChI=1S/C17H27N3O5/c1-4-8-19-17(21)7-6-9-25-16-11-14(20(22)23)12(13(18)5-2)10-15(16)24-3/h10-11,13H,4-9,18H2,1-3H3,(H,19,21)
InChIKeyKCDDTIVEPJPCHR-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.70
Rot. Bonds11

About 4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide

4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide (PubChem CID 145143024) has the molecular formula C17H27N3O5 and a molecular weight of 353.42 g/mol. Its IUPAC name is 4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide.

Molecular Properties

Compound Name4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide
PubChem CID145143024
Molecular FormulaC17H27N3O5
Molecular Weight353.42 g/mol
Exact Mass353.20
IUPAC Name4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide
SMILESCCCNC(=O)CCCOc1cc([N+](=O)[O-])c(C(N)CC)cc1OC
InChIInChI=1S/C17H27N3O5/c1-4-8-19-17(21)7-6-9-25-16-11-14(20(22)23)12(13(18)5-2)10-15(16)24-3/h10-11,13H,4-9,18H2,1-3H3,(H,19,21)
InChIKeyKCDDTIVEPJPCHR-UHFFFAOYSA-N
XLogP2.70
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.70
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

1-[5-methoxy-2-nitro-4-[4-oxo-4-[2-(2-propoxyethoxy)ethylamino]butoxy]phenyl]ethyl dodecanoate
CID 121325777
2-[2-[4-[2-methoxy-5-nitro-4-(1-prop-2-enoyloxyethyl)phenoxy]butanoylamino]ethoxy]ethyl prop-2-enoate
CID 163215079
methyl 4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]butanoate;hydrochloride
CID 127255383
4-[4-(1-hydroxyethyl)-2-methoxy-5-nitrophenoxy]butanamide
CID 143819492
1-[5-methoxy-4-[4-(methylamino)-4-oxobutoxy]-2-nitrophenyl]ethyl N-methylcarbamate
CID 166938665
3-amino-3-(4,5-dimethoxy-2-nitrophenyl)propanoic acid
CID 53417364
4-[4-(1-aminoethyl)-2-methoxy-5-nitrophenoxy]-N-[2-[2-[2-[2-[[4-[(4-aminopyrimidin-2-yl)oxymethyl]phenyl]methylcarbamoylamino]ethoxy]ethoxy]ethoxy]ethyl]butanamide;ethane
CID 144803976
2-[4-(hydroxymethyl)-2-methoxy-5-nitrophenoxy]-N-propylacetamide
CID 43311733
N-(3-aminopropyl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 119405488
N-butyl-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 36711005
[4-[1-[4-[4-[(4-amino-4-oxobutyl)sulfanylamino]-4-oxobutoxy]-5-methoxy-2-nitrophenyl]ethoxy]-4-oxobutyl]carbamothioic S-acid
CID 134380420
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 35350220

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide?
The IUPAC name of 4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide (CID 145143024) is 4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide.
What is the SMILES notation for 4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide?
The canonical SMILES for 4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide is CCCNC(=O)CCCOc1cc([N+](=O)[O-])c(C(N)CC)cc1OC.
What is the InChIKey of 4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide?
The InChIKey is KCDDTIVEPJPCHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O5/c1-4-8-19-17(21)7-6-9-25-16-11-14(20(22)23)12(13(18)5-2)10-15(16)24-3/h10-11,13H,4-9,18H2,1-3H3,(H,19,21).
What are the key properties of 4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide?
4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide has a molecular weight of 353.42 g/mol, XLogP of 2.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-aminopropyl)-2-methoxy-5-nitrophenoxy]-N-propylbutanamide is sourced from PubChem (CID 145143024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).