ethoxy-[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-nitrophenyl]-oxophosphanium

C17H27N3O5P+ — CID 159103161

IUPACethoxy-[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-nitrophenyl]-oxophosphanium
SMILESCCO[P+](=O)c1ccc(N[C@@H](CC)CCN2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H27N3O5P/c1-3-14(7-8-19-9-11-24-12-10-19)18-16-6-5-15(26(23)25-4-2)13-17(16)20(21)22/h5-6,13-14,18H,3-4,7-12H2,1-2H3/q+1/t14-/m0/s1
InChIKeyNZHFXJJMDKYYEA-AWEZNQCLSA-N
MW384.39 g/mol
LogP2.91
Rot. Bonds10

About ethoxy-[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-nitrophenyl]-oxophosphanium

ethoxy-[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-nitrophenyl]-oxophosphanium (PubChem CID 159103161) has the molecular formula C17H27N3O5P+ and a molecular weight of 384.39 g/mol. Its IUPAC name is ethoxy-[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-nitrophenyl]-oxophosphanium.

Molecular Properties

Compound Nameethoxy-[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-nitrophenyl]-oxophosphanium
PubChem CID159103161
Molecular FormulaC17H27N3O5P+
Molecular Weight384.39 g/mol
Exact Mass384.17
IUPAC Nameethoxy-[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-nitrophenyl]-oxophosphanium
SMILESCCO[P+](=O)c1ccc(N[C@@H](CC)CCN2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H27N3O5P/c1-3-14(7-8-19-9-11-24-12-10-19)18-16-6-5-15(26(23)25-4-2)13-17(16)20(21)22/h5-6,13-14,18H,3-4,7-12H2,1-2H3/q+1/t14-/m0/s1
InChIKeyNZHFXJJMDKYYEA-AWEZNQCLSA-N
XLogP2.91
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethoxy-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]-oxophosphanium
CID 146233360
4-bromo-N-(1-morpholin-4-ylpropan-2-yl)-2-nitroaniline
CID 60964780
N-hexan-3-yl-2,4-dinitroaniline
CID 62045431
N-hexan-3-yl-4-methylsulfonyl-2-nitroaniline
CID 62045589
3-nitro-4-(pentan-3-ylamino)benzaldehyde
CID 78907021
4-fluoro-2-nitro-N-pentan-3-ylaniline
CID 43218109
N-heptan-3-yl-4-methoxy-2-nitroaniline
CID 63947328
5-chloro-N-(3-morpholin-4-yl-1-phenylpropyl)-2-nitroaniline
CID 10110021
4-chloro-N-heptan-3-yl-2-nitroaniline
CID 63944332
3-ethoxy-N-(2-morpholin-4-ylethyl)-4-nitroaniline
CID 63671087
N-methyl-3-nitro-4-[[(2S)-1-pyrrolidin-1-ylbutan-2-yl]amino]benzamide
CID 95772387
4-(4-fluorophenyl)-N-[4-[[(2R)-4-morpholin-4-yl-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
CID 155569283

Frequently Asked Questions

What is the IUPAC name of ethoxy-[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-nitrophenyl]-oxophosphanium?
The IUPAC name of ethoxy-[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-nitrophenyl]-oxophosphanium (CID 159103161) is ethoxy-[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-nitrophenyl]-oxophosphanium.
What is the SMILES notation for ethoxy-[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-nitrophenyl]-oxophosphanium?
The canonical SMILES for ethoxy-[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-nitrophenyl]-oxophosphanium is CCO[P+](=O)c1ccc(N[C@@H](CC)CCN2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of ethoxy-[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-nitrophenyl]-oxophosphanium?
The InChIKey is NZHFXJJMDKYYEA-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H27N3O5P/c1-3-14(7-8-19-9-11-24-12-10-19)18-16-6-5-15(26(23)25-4-2)13-17(16)20(21)22/h5-6,13-14,18H,3-4,7-12H2,1-2H3/q+1/t14-/m0/s1.
What are the key properties of ethoxy-[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-nitrophenyl]-oxophosphanium?
ethoxy-[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-nitrophenyl]-oxophosphanium has a molecular weight of 384.39 g/mol, XLogP of 2.91, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxy-[4-[[(3S)-1-morpholin-4-ylpentan-3-yl]amino]-3-nitrophenyl]-oxophosphanium is sourced from PubChem (CID 159103161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).