N'-[(2R)-heptan-2-yl]-N-pyridin-3-ylbutanediamide

C16H25N3O2 — CID 40595898

IUPACN'-[(2R)-heptan-2-yl]-N-pyridin-3-ylbutanediamide
SMILESCCCCC[C@@H](C)NC(=O)CCC(=O)Nc1cccnc1
InChIInChI=1S/C16H25N3O2/c1-3-4-5-7-13(2)18-15(20)9-10-16(21)19-14-8-6-11-17-12-14/h6,8,11-13H,3-5,7,9-10H2,1-2H3,(H,18,20)(H,19,21)/t13-/m1/s1
InChIKeyCCOVLBJQTZFRHW-CYBMUJFWSA-N
MW291.39 g/mol
LogP2.89
Rot. Bonds9

About N'-[(2R)-heptan-2-yl]-N-pyridin-3-ylbutanediamide

N'-[(2R)-heptan-2-yl]-N-pyridin-3-ylbutanediamide (PubChem CID 40595898) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N'-[(2R)-heptan-2-yl]-N-pyridin-3-ylbutanediamide.

Molecular Properties

Compound NameN'-[(2R)-heptan-2-yl]-N-pyridin-3-ylbutanediamide
PubChem CID40595898
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN'-[(2R)-heptan-2-yl]-N-pyridin-3-ylbutanediamide
SMILESCCCCC[C@@H](C)NC(=O)CCC(=O)Nc1cccnc1
InChIInChI=1S/C16H25N3O2/c1-3-4-5-7-13(2)18-15(20)9-10-16(21)19-14-8-6-11-17-12-14/h6,8,11-13H,3-5,7,9-10H2,1-2H3,(H,18,20)(H,19,21)/t13-/m1/s1
InChIKeyCCOVLBJQTZFRHW-CYBMUJFWSA-N
XLogP2.89
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4,4-diphenyl-N-pyridin-3-ylbutanamide
CID 11976417
3-methyl-N-pyridin-3-ylpentanamide
CID 142960765
2-[[ethylamino-(6-methylheptan-2-ylamino)methylidene]amino]-N-pyridin-3-ylacetamide
CID 111173723
(2S)-2-(4-methylpentanoylamino)-8-oxo-N-pyridin-3-yldecanamide
CID 69323988
(3R)-3-methyl-5-oxo-5-(pyridin-3-ylamino)pentanoic acid
CID 7316708
3-methyl-N-pyridin-3-ylpentanamide;molecular hydrogen
CID 166133137
2-(pentanoylamino)-N-pyridin-3-ylbenzamide
CID 30336770
2-[[N'-methyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]-N-pyridin-3-ylacetamide;hydroiodide
CID 111173837
3-acetamido-N-pyridin-3-ylpropanamide
CID 91801519
N-octadecan-2-ylhexadecanamide
CID 87600664
N-heptan-2-yldodecanamide
CID 3484810
4-amino-N-phenyldodecanamide
CID 154099763

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-heptan-2-yl]-N-pyridin-3-ylbutanediamide?
The IUPAC name of N'-[(2R)-heptan-2-yl]-N-pyridin-3-ylbutanediamide (CID 40595898) is N'-[(2R)-heptan-2-yl]-N-pyridin-3-ylbutanediamide.
What is the SMILES notation for N'-[(2R)-heptan-2-yl]-N-pyridin-3-ylbutanediamide?
The canonical SMILES for N'-[(2R)-heptan-2-yl]-N-pyridin-3-ylbutanediamide is CCCCC[C@@H](C)NC(=O)CCC(=O)Nc1cccnc1.
What is the InChIKey of N'-[(2R)-heptan-2-yl]-N-pyridin-3-ylbutanediamide?
The InChIKey is CCOVLBJQTZFRHW-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-4-5-7-13(2)18-15(20)9-10-16(21)19-14-8-6-11-17-12-14/h6,8,11-13H,3-5,7,9-10H2,1-2H3,(H,18,20)(H,19,21)/t13-/m1/s1.
What are the key properties of N'-[(2R)-heptan-2-yl]-N-pyridin-3-ylbutanediamide?
N'-[(2R)-heptan-2-yl]-N-pyridin-3-ylbutanediamide has a molecular weight of 291.39 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-heptan-2-yl]-N-pyridin-3-ylbutanediamide is sourced from PubChem (CID 40595898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).