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

C21H35N3O5 — CID 44590381

IUPAC12-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide
SMILESNCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H35N3O5/c22-15-9-7-5-3-1-2-4-6-8-10-20(26)23-19(16-25)21(27)17-11-13-18(14-12-17)24(28)29/h11-14,19,21,25,27H,1-10,15-16,22H2,(H,23,26)/t19-,21-/m1/s1
InChIKeyUYKIRWOHSXVVPA-TZIWHRDSSA-N
MW409.53 g/mol
LogP2.96
Rot. Bonds16

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

12-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide (PubChem CID 44590381) has the molecular formula C21H35N3O5 and a molecular weight of 409.53 g/mol. Its IUPAC name is 12-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide.

Molecular Properties

Compound Name12-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide
PubChem CID44590381
Molecular FormulaC21H35N3O5
Molecular Weight409.53 g/mol
Exact Mass409.26
IUPAC Name12-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide
SMILESNCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H35N3O5/c22-15-9-7-5-3-1-2-4-6-8-10-20(26)23-19(16-25)21(27)17-11-13-18(14-12-17)24(28)29/h11-14,19,21,25,27H,1-10,15-16,22H2,(H,23,26)/t19-,21-/m1/s1
InChIKeyUYKIRWOHSXVVPA-TZIWHRDSSA-N
XLogP2.96
TPSA138.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.96
H-Bond Donors ≤ 54
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'}

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Frequently Asked Questions

What is the IUPAC name of 12-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide?
The IUPAC name of 12-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide (CID 44590381) is 12-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide.
What is the SMILES notation for 12-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide?
The canonical SMILES for 12-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide is NCCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 12-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide?
The InChIKey is UYKIRWOHSXVVPA-TZIWHRDSSA-N. The full InChI is InChI=1S/C21H35N3O5/c22-15-9-7-5-3-1-2-4-6-8-10-20(26)23-19(16-25)21(27)17-11-13-18(14-12-17)24(28)29/h11-14,19,21,25,27H,1-10,15-16,22H2,(H,23,26)/t19-,21-/m1/s1.
What are the key properties of 12-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide?
12-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide has a molecular weight of 409.53 g/mol, XLogP of 2.96, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-amino-N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]dodecanamide is sourced from PubChem (CID 44590381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).