N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-morpholin-4-yldodecanamide

C25H41N3O6 — CID 44590422

IUPACN-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-morpholin-4-yldodecanamide
SMILESO=C(CCCCCCCCCCCN1CCOCC1)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H41N3O6/c29-20-23(25(31)21-11-13-22(14-12-21)28(32)33)26-24(30)10-8-6-4-2-1-3-5-7-9-15-27-16-18-34-19-17-27/h11-14,23,25,29,31H,1-10,15-20H2,(H,26,30)/t23-,25-/m1/s1
InChIKeyADKKZEXQGHUEBR-ILBGXUMGSA-N
MW479.62 g/mol
LogP3.34
Rot. Bonds17

About N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-morpholin-4-yldodecanamide

N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-morpholin-4-yldodecanamide (PubChem CID 44590422) has the molecular formula C25H41N3O6 and a molecular weight of 479.62 g/mol. Its IUPAC name is N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-morpholin-4-yldodecanamide.

Molecular Properties

Compound NameN-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-morpholin-4-yldodecanamide
PubChem CID44590422
Molecular FormulaC25H41N3O6
Molecular Weight479.62 g/mol
Exact Mass479.30
IUPAC NameN-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-morpholin-4-yldodecanamide
SMILESO=C(CCCCCCCCCCCN1CCOCC1)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C25H41N3O6/c29-20-23(25(31)21-11-13-22(14-12-21)28(32)33)26-24(30)10-8-6-4-2-1-3-5-7-9-15-27-16-18-34-19-17-27/h11-14,23,25,29,31H,1-10,15-20H2,(H,26,30)/t23-,25-/m1/s1
InChIKeyADKKZEXQGHUEBR-ILBGXUMGSA-N
XLogP3.34
TPSA125.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 53.34
H-Bond Donors ≤ 53
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 N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-morpholin-4-yldodecanamide?
The IUPAC name of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-morpholin-4-yldodecanamide (CID 44590422) is N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-morpholin-4-yldodecanamide.
What is the SMILES notation for N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-morpholin-4-yldodecanamide?
The canonical SMILES for N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-morpholin-4-yldodecanamide is O=C(CCCCCCCCCCCN1CCOCC1)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-morpholin-4-yldodecanamide?
The InChIKey is ADKKZEXQGHUEBR-ILBGXUMGSA-N. The full InChI is InChI=1S/C25H41N3O6/c29-20-23(25(31)21-11-13-22(14-12-21)28(32)33)26-24(30)10-8-6-4-2-1-3-5-7-9-15-27-16-18-34-19-17-27/h11-14,23,25,29,31H,1-10,15-20H2,(H,26,30)/t23-,25-/m1/s1.
What are the key properties of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-morpholin-4-yldodecanamide?
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-morpholin-4-yldodecanamide has a molecular weight of 479.62 g/mol, XLogP of 3.34, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-morpholin-4-yldodecanamide is sourced from PubChem (CID 44590422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).