N-[[3-(1-heptan-4-yloxyethyl)-4-nitrophenyl]methyl]-4-methoxybutanamide

C21H34N2O5 — CID 166963191

IUPACN-[[3-(1-heptan-4-yloxyethyl)-4-nitrophenyl]methyl]-4-methoxybutanamide
SMILESCCCC(CCC)OC(C)c1cc(CNC(=O)CCCOC)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H34N2O5/c1-5-8-18(9-6-2)28-16(3)19-14-17(11-12-20(19)23(25)26)15-22-21(24)10-7-13-27-4/h11-12,14,16,18H,5-10,13,15H2,1-4H3,(H,22,24)
InChIKeyPQWVBMIPGZAVIV-UHFFFAOYSA-N
MW394.51 g/mol
LogP4.68
Rot. Bonds14

About N-[[3-(1-heptan-4-yloxyethyl)-4-nitrophenyl]methyl]-4-methoxybutanamide

N-[[3-(1-heptan-4-yloxyethyl)-4-nitrophenyl]methyl]-4-methoxybutanamide (PubChem CID 166963191) has the molecular formula C21H34N2O5 and a molecular weight of 394.51 g/mol. Its IUPAC name is N-[[3-(1-heptan-4-yloxyethyl)-4-nitrophenyl]methyl]-4-methoxybutanamide.

Molecular Properties

Compound NameN-[[3-(1-heptan-4-yloxyethyl)-4-nitrophenyl]methyl]-4-methoxybutanamide
PubChem CID166963191
Molecular FormulaC21H34N2O5
Molecular Weight394.51 g/mol
Exact Mass394.25
IUPAC NameN-[[3-(1-heptan-4-yloxyethyl)-4-nitrophenyl]methyl]-4-methoxybutanamide
SMILESCCCC(CCC)OC(C)c1cc(CNC(=O)CCCOC)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H34N2O5/c1-5-8-18(9-6-2)28-16(3)19-14-17(11-12-20(19)23(25)26)15-22-21(24)10-7-13-27-4/h11-12,14,16,18H,5-10,13,15H2,1-4H3,(H,22,24)
InChIKeyPQWVBMIPGZAVIV-UHFFFAOYSA-N
XLogP4.68
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 1-[5-[(4-methylhexanoylamino)methyl]-2-nitrophenyl]ethyl hydrogen phosphate
CID 134393893
1-[5-[(4-ethylheptanoylamino)methyl]-2-nitrophenyl]ethyl propan-2-yl hydrogen phosphate
CID 135196641
N-[[3-[1-[[di(propan-2-yl)amino]-methoxyphosphanyl]oxyethyl]-4-nitrophenyl]methyl]butanamide
CID 135126723
CID 164565154
CID 164565154
methyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride
CID 175492877
methane;N-[[4-methyl-3-(1-propan-2-yloxyethyl)phenyl]methyl]-4-propan-2-yloxybutanamide
CID 163654832
1-[5-(acetamidomethyl)-2-nitrophenyl]ethyl N-ethenylcarbamate
CID 170414011
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]ethanamine
CID 104647008
N-[(3-nitrophenyl)methyl]butanamide
CID 47450320
methyl 1-[2-nitro-5-[[[8-oxo-12-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)dodecanoyl]amino]methyl]phenyl]ethyl hydrogen phosphate
CID 159186888
2-chloro-N-[(4-methoxy-3-nitrophenyl)methyl]acetamide
CID 17385923
N-[[3-(4-methoxybutoxy)-4-nitrophenyl]methyl]propan-1-amine
CID 104647009

Frequently Asked Questions

What is the IUPAC name of N-[[3-(1-heptan-4-yloxyethyl)-4-nitrophenyl]methyl]-4-methoxybutanamide?
The IUPAC name of N-[[3-(1-heptan-4-yloxyethyl)-4-nitrophenyl]methyl]-4-methoxybutanamide (CID 166963191) is N-[[3-(1-heptan-4-yloxyethyl)-4-nitrophenyl]methyl]-4-methoxybutanamide.
What is the SMILES notation for N-[[3-(1-heptan-4-yloxyethyl)-4-nitrophenyl]methyl]-4-methoxybutanamide?
The canonical SMILES for N-[[3-(1-heptan-4-yloxyethyl)-4-nitrophenyl]methyl]-4-methoxybutanamide is CCCC(CCC)OC(C)c1cc(CNC(=O)CCCOC)ccc1[N+](=O)[O-].
What is the InChIKey of N-[[3-(1-heptan-4-yloxyethyl)-4-nitrophenyl]methyl]-4-methoxybutanamide?
The InChIKey is PQWVBMIPGZAVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N2O5/c1-5-8-18(9-6-2)28-16(3)19-14-17(11-12-20(19)23(25)26)15-22-21(24)10-7-13-27-4/h11-12,14,16,18H,5-10,13,15H2,1-4H3,(H,22,24).
What are the key properties of N-[[3-(1-heptan-4-yloxyethyl)-4-nitrophenyl]methyl]-4-methoxybutanamide?
N-[[3-(1-heptan-4-yloxyethyl)-4-nitrophenyl]methyl]-4-methoxybutanamide has a molecular weight of 394.51 g/mol, XLogP of 4.68, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(1-heptan-4-yloxyethyl)-4-nitrophenyl]methyl]-4-methoxybutanamide is sourced from PubChem (CID 166963191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).