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

C23H39N3O5 — CID 42630691

IUPACN-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-(dimethylamino)dodecanamide
SMILESCN(C)CCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H39N3O5/c1-25(2)17-11-9-7-5-3-4-6-8-10-12-22(28)24-21(18-27)23(29)19-13-15-20(16-14-19)26(30)31/h13-16,21,23,27,29H,3-12,17-18H2,1-2H3,(H,24,28)/t21-,23-/m1/s1
InChIKeyXXIDLBHGCBHNCF-FYYLOGMGSA-N
MW437.58 g/mol
LogP3.57
Rot. Bonds17

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

N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-(dimethylamino)dodecanamide (PubChem CID 42630691) has the molecular formula C23H39N3O5 and a molecular weight of 437.58 g/mol. Its IUPAC name is N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-(dimethylamino)dodecanamide.

Molecular Properties

Compound NameN-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-(dimethylamino)dodecanamide
PubChem CID42630691
Molecular FormulaC23H39N3O5
Molecular Weight437.58 g/mol
Exact Mass437.29
IUPAC NameN-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-(dimethylamino)dodecanamide
SMILESCN(C)CCCCCCCCCCCC(=O)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C23H39N3O5/c1-25(2)17-11-9-7-5-3-4-6-8-10-12-22(28)24-21(18-27)23(29)19-13-15-20(16-14-19)26(30)31/h13-16,21,23,27,29H,3-12,17-18H2,1-2H3,(H,24,28)/t21-,23-/m1/s1
InChIKeyXXIDLBHGCBHNCF-FYYLOGMGSA-N
XLogP3.57
TPSA115.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 53.57
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'}

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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-(dimethylamino)dodecanamide?
The IUPAC name of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-(dimethylamino)dodecanamide (CID 42630691) is N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-(dimethylamino)dodecanamide.
What is the SMILES notation for N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-(dimethylamino)dodecanamide?
The canonical SMILES for N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-(dimethylamino)dodecanamide is CN(C)CCCCCCCCCCCC(=O)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-(dimethylamino)dodecanamide?
The InChIKey is XXIDLBHGCBHNCF-FYYLOGMGSA-N. The full InChI is InChI=1S/C23H39N3O5/c1-25(2)17-11-9-7-5-3-4-6-8-10-12-22(28)24-21(18-27)23(29)19-13-15-20(16-14-19)26(30)31/h13-16,21,23,27,29H,3-12,17-18H2,1-2H3,(H,24,28)/t21-,23-/m1/s1.
What are the key properties of N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-(dimethylamino)dodecanamide?
N-[(1R,2R)-1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-12-(dimethylamino)dodecanamide has a molecular weight of 437.58 g/mol, XLogP of 3.57, 17 rotatable bonds, 3 hydrogen bond donors, and 6 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-(dimethylamino)dodecanamide is sourced from PubChem (CID 42630691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).