N,N'-bis[(3R)-4-ethyl-4-hydroxy-2-methylhexan-3-yl]propanediamide

C21H42N2O4 — CID 87654322

IUPACN,N'-bis[(3R)-4-ethyl-4-hydroxy-2-methylhexan-3-yl]propanediamide
SMILESCCC(O)(CC)[C@H](NC(=O)CC(=O)N[C@H](C(C)C)C(O)(CC)CC)C(C)C
InChIInChI=1S/C21H42N2O4/c1-9-20(26,10-2)18(14(5)6)22-16(24)13-17(25)23-19(15(7)8)21(27,11-3)12-4/h14-15,18-19,26-27H,9-13H2,1-8H3,(H,22,24)(H,23,25)/t18-,19-/m1/s1
InChIKeyVFEMPTQLHQEPQX-RTBURBONSA-N
MW386.58 g/mol
LogP2.76
Rot. Bonds12

About N,N'-bis[(3R)-4-ethyl-4-hydroxy-2-methylhexan-3-yl]propanediamide

N,N'-bis[(3R)-4-ethyl-4-hydroxy-2-methylhexan-3-yl]propanediamide (PubChem CID 87654322) has the molecular formula C21H42N2O4 and a molecular weight of 386.58 g/mol. Its IUPAC name is N,N'-bis[(3R)-4-ethyl-4-hydroxy-2-methylhexan-3-yl]propanediamide.

Molecular Properties

Compound NameN,N'-bis[(3R)-4-ethyl-4-hydroxy-2-methylhexan-3-yl]propanediamide
PubChem CID87654322
Molecular FormulaC21H42N2O4
Molecular Weight386.58 g/mol
Exact Mass386.31
IUPAC NameN,N'-bis[(3R)-4-ethyl-4-hydroxy-2-methylhexan-3-yl]propanediamide
SMILESCCC(O)(CC)[C@H](NC(=O)CC(=O)N[C@H](C(C)C)C(O)(CC)CC)C(C)C
InChIInChI=1S/C21H42N2O4/c1-9-20(26,10-2)18(14(5)6)22-16(24)13-17(25)23-19(15(7)8)21(27,11-3)12-4/h14-15,18-19,26-27H,9-13H2,1-8H3,(H,22,24)(H,23,25)/t18-,19-/m1/s1
InChIKeyVFEMPTQLHQEPQX-RTBURBONSA-N
XLogP2.76
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[(3R)-4-hydroxy-2-methyl-4-propylheptan-3-yl]propanediamide
CID 87652824
N,N'-bis[(3R)-2-hydroxy-2,4-dimethylpentan-3-yl]propanediamide
CID 87653467
N,N'-bis(4-ethyl-4-hydroxy-2,2-dimethylhexan-3-yl)oxamide
CID 23141081
3-ethyl-3-hydroxy-2-methylpentanoic acid
CID 13460237
3-ethyl-2,5,6,6-tetramethylheptan-3-ol
CID 156689233
2-(3-ethylpentan-3-ylamino)-N-(3-methylbutan-2-yl)acetamide
CID 65038980
3,3-dimethyl-N-propan-2-ylpentanamide
CID 89006014
2,2-dimethyl-N-(3-methylbutan-2-yl)butanamide
CID 123229484
2-methyl-3-[(2-methylpropylamino)methyl]pentan-3-ol
CID 114997755
ethane;N-propan-2-ylbutanamide
CID 169175258
N-propan-2-ylpropanamide;dihydrochloride
CID 172679019
methyl 3-hydroxy-3-methyl-2-propan-2-ylpentanoate
CID 62395625

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(3R)-4-ethyl-4-hydroxy-2-methylhexan-3-yl]propanediamide?
The IUPAC name of N,N'-bis[(3R)-4-ethyl-4-hydroxy-2-methylhexan-3-yl]propanediamide (CID 87654322) is N,N'-bis[(3R)-4-ethyl-4-hydroxy-2-methylhexan-3-yl]propanediamide.
What is the SMILES notation for N,N'-bis[(3R)-4-ethyl-4-hydroxy-2-methylhexan-3-yl]propanediamide?
The canonical SMILES for N,N'-bis[(3R)-4-ethyl-4-hydroxy-2-methylhexan-3-yl]propanediamide is CCC(O)(CC)[C@H](NC(=O)CC(=O)N[C@H](C(C)C)C(O)(CC)CC)C(C)C.
What is the InChIKey of N,N'-bis[(3R)-4-ethyl-4-hydroxy-2-methylhexan-3-yl]propanediamide?
The InChIKey is VFEMPTQLHQEPQX-RTBURBONSA-N. The full InChI is InChI=1S/C21H42N2O4/c1-9-20(26,10-2)18(14(5)6)22-16(24)13-17(25)23-19(15(7)8)21(27,11-3)12-4/h14-15,18-19,26-27H,9-13H2,1-8H3,(H,22,24)(H,23,25)/t18-,19-/m1/s1.
What are the key properties of N,N'-bis[(3R)-4-ethyl-4-hydroxy-2-methylhexan-3-yl]propanediamide?
N,N'-bis[(3R)-4-ethyl-4-hydroxy-2-methylhexan-3-yl]propanediamide has a molecular weight of 386.58 g/mol, XLogP of 2.76, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(3R)-4-ethyl-4-hydroxy-2-methylhexan-3-yl]propanediamide is sourced from PubChem (CID 87654322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).