2-[3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propylamino]propane-1,3-diol

C27H33N3O5 — CID 151608912

IUPAC2-[3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propylamino]propane-1,3-diol
SMILESCc1c(COc2ccc(CNCCCNC(CO)CO)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIInChI=1S/C27H33N3O5/c1-20-23(9-5-10-25(20)22-7-3-2-4-8-22)19-35-27-12-11-21(15-26(27)30(33)34)16-28-13-6-14-29-24(17-31)18-32/h2-5,7-12,15,24,28-29,31-32H,6,13-14,16-19H2,1H3
InChIKeyQMBOEBMYJBDBBM-UHFFFAOYSA-N
MW479.58 g/mol
LogP3.57
Rot. Bonds14

About 2-[3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propylamino]propane-1,3-diol

2-[3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propylamino]propane-1,3-diol (PubChem CID 151608912) has the molecular formula C27H33N3O5 and a molecular weight of 479.58 g/mol. Its IUPAC name is 2-[3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propylamino]propane-1,3-diol.

Molecular Properties

Compound Name2-[3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propylamino]propane-1,3-diol
PubChem CID151608912
Molecular FormulaC27H33N3O5
Molecular Weight479.58 g/mol
Exact Mass479.24
IUPAC Name2-[3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propylamino]propane-1,3-diol
SMILESCc1c(COc2ccc(CNCCCNC(CO)CO)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIInChI=1S/C27H33N3O5/c1-20-23(9-5-10-25(20)22-7-3-2-4-8-22)19-35-27-12-11-21(15-26(27)30(33)34)16-28-13-6-14-29-24(17-31)18-32/h2-5,7-12,15,24,28-29,31-32H,6,13-14,16-19H2,1H3
InChIKeyQMBOEBMYJBDBBM-UHFFFAOYSA-N
XLogP3.57
TPSA116.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propylamino]propane-1,3-diol?
The IUPAC name of 2-[3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propylamino]propane-1,3-diol (CID 151608912) is 2-[3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propylamino]propane-1,3-diol.
What is the SMILES notation for 2-[3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propylamino]propane-1,3-diol?
The canonical SMILES for 2-[3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propylamino]propane-1,3-diol is Cc1c(COc2ccc(CNCCCNC(CO)CO)cc2[N+](=O)[O-])cccc1-c1ccccc1.
What is the InChIKey of 2-[3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propylamino]propane-1,3-diol?
The InChIKey is QMBOEBMYJBDBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5/c1-20-23(9-5-10-25(20)22-7-3-2-4-8-22)19-35-27-12-11-21(15-26(27)30(33)34)16-28-13-6-14-29-24(17-31)18-32/h2-5,7-12,15,24,28-29,31-32H,6,13-14,16-19H2,1H3.
What are the key properties of 2-[3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propylamino]propane-1,3-diol?
2-[3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propylamino]propane-1,3-diol has a molecular weight of 479.58 g/mol, XLogP of 3.57, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methylamino]propylamino]propane-1,3-diol is sourced from PubChem (CID 151608912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).