[2-[4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-4-nitrophenyl] hydrogen carbonate

C18H18N2O7 — CID 71374761

IUPAC[2-[4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-4-nitrophenyl] hydrogen carbonate
SMILESO=C(Cc1ccc(-c2cc([N+](=O)[O-])ccc2OC(=O)O)cc1)NCCCO
InChIInChI=1S/C18H18N2O7/c21-9-1-8-19-17(22)10-12-2-4-13(5-3-12)15-11-14(20(25)26)6-7-16(15)27-18(23)24/h2-7,11,21H,1,8-10H2,(H,19,22)(H,23,24)
InChIKeySFUQNYXQEPLBFT-UHFFFAOYSA-N
MW374.35 g/mol
LogP2.36
Rot. Bonds8

About [2-[4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-4-nitrophenyl] hydrogen carbonate

[2-[4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-4-nitrophenyl] hydrogen carbonate (PubChem CID 71374761) has the molecular formula C18H18N2O7 and a molecular weight of 374.35 g/mol. Its IUPAC name is [2-[4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-4-nitrophenyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-4-nitrophenyl] hydrogen carbonate
PubChem CID71374761
Molecular FormulaC18H18N2O7
Molecular Weight374.35 g/mol
Exact Mass374.11
IUPAC Name[2-[4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-4-nitrophenyl] hydrogen carbonate
SMILESO=C(Cc1ccc(-c2cc([N+](=O)[O-])ccc2OC(=O)O)cc1)NCCCO
InChIInChI=1S/C18H18N2O7/c21-9-1-8-19-17(22)10-12-2-4-13(5-3-12)15-11-14(20(25)26)6-7-16(15)27-18(23)24/h2-7,11,21H,1,8-10H2,(H,19,22)(H,23,24)
InChIKeySFUQNYXQEPLBFT-UHFFFAOYSA-N
XLogP2.36
TPSA139.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 52.36
H-Bond Donors ≤ 53
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'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

(4-nitro-2-phenylphenyl) hydrogen carbonate
CID 53438460
[2-(4-methoxyphenyl)-4-nitrophenyl] hydrogen carbonate
CID 22133672
N-(2-hydroxyethyl)-2-(4-nitrophenyl)acetamide
CID 2054852
N-butyl-2-[2-(hydroxymethyl)-4-nitrophenoxy]acetamide
CID 61485850
2-(4-nitrophenyl)-N-(3-phenylpropyl)acetamide
CID 3684715
[2-(4-nitrophenyl)phenyl] hydrogen carbonate
CID 54291059
N-(3-hydroxypropyl)-2-(4-nitrophenoxy)acetamide
CID 43391408
[2-[(4-fluorophenyl)methyl]-4-nitrophenyl] hydrogen carbonate
CID 125470549
2-fluoro-N-(3-hydroxypropyl)-5-nitrobenzamide
CID 43808767
[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]ethyl]-4-nitrophenyl] hydrogen carbonate
CID 122686175
N-[2-(methylamino)ethyl]-2-(4-nitrophenyl)acetamide
CID 62657388
[2-(2-iodoethyl)-4-nitrophenyl] hydrogen carbonate
CID 69331195

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-4-nitrophenyl] hydrogen carbonate?
The IUPAC name of [2-[4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-4-nitrophenyl] hydrogen carbonate (CID 71374761) is [2-[4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-4-nitrophenyl] hydrogen carbonate.
What is the SMILES notation for [2-[4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-4-nitrophenyl] hydrogen carbonate?
The canonical SMILES for [2-[4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-4-nitrophenyl] hydrogen carbonate is O=C(Cc1ccc(-c2cc([N+](=O)[O-])ccc2OC(=O)O)cc1)NCCCO.
What is the InChIKey of [2-[4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-4-nitrophenyl] hydrogen carbonate?
The InChIKey is SFUQNYXQEPLBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7/c21-9-1-8-19-17(22)10-12-2-4-13(5-3-12)15-11-14(20(25)26)6-7-16(15)27-18(23)24/h2-7,11,21H,1,8-10H2,(H,19,22)(H,23,24).
What are the key properties of [2-[4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-4-nitrophenyl] hydrogen carbonate?
[2-[4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-4-nitrophenyl] hydrogen carbonate has a molecular weight of 374.35 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[2-(3-hydroxypropylamino)-2-oxoethyl]phenyl]-4-nitrophenyl] hydrogen carbonate is sourced from PubChem (CID 71374761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).