3-chloro-N-(6-methylheptan-2-ylcarbamoyl)propanamide

C12H23ClN2O2 — CID 54952807

IUPAC3-chloro-N-(6-methylheptan-2-ylcarbamoyl)propanamide
SMILESCC(C)CCCC(C)NC(=O)NC(=O)CCCl
InChIInChI=1S/C12H23ClN2O2/c1-9(2)5-4-6-10(3)14-12(17)15-11(16)7-8-13/h9-10H,4-8H2,1-3H3,(H2,14,15,16,17)
InChIKeyJOXKSXUDDALSSE-UHFFFAOYSA-N
MW262.78 g/mol
LogP2.66
Rot. Bonds7

About 3-chloro-N-(6-methylheptan-2-ylcarbamoyl)propanamide

3-chloro-N-(6-methylheptan-2-ylcarbamoyl)propanamide (PubChem CID 54952807) has the molecular formula C12H23ClN2O2 and a molecular weight of 262.78 g/mol. Its IUPAC name is 3-chloro-N-(6-methylheptan-2-ylcarbamoyl)propanamide.

Molecular Properties

Compound Name3-chloro-N-(6-methylheptan-2-ylcarbamoyl)propanamide
PubChem CID54952807
Molecular FormulaC12H23ClN2O2
Molecular Weight262.78 g/mol
Exact Mass262.14
IUPAC Name3-chloro-N-(6-methylheptan-2-ylcarbamoyl)propanamide
SMILESCC(C)CCCC(C)NC(=O)NC(=O)CCCl
InChIInChI=1S/C12H23ClN2O2/c1-9(2)5-4-6-10(3)14-12(17)15-11(16)7-8-13/h9-10H,4-8H2,1-3H3,(H2,14,15,16,17)
InChIKeyJOXKSXUDDALSSE-UHFFFAOYSA-N
XLogP2.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.78
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chloro-N-(6-methylheptan-2-ylcarbamoyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-4-(6-methylheptan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 65300238
2-[2-(6-methylheptan-2-ylcarbamoylamino)-2-oxoethoxy]acetic acid
CID 61470498
N-(6-methylheptan-2-yl)butanamide
CID 60644759
1-ethyl-3-[(2R)-6-methylheptan-2-yl]urea
CID 94702761
1-methoxy-3-[(2S)-6-methylheptan-2-yl]urea
CID 97014465
2-chloro-N-(4-methylpentan-2-ylcarbamoyl)acetamide
CID 43372510
3-(6-methylheptan-2-ylamino)-3-oxopropanoic acid
CID 62229876
(2S)-2-chloro-N-[(2S)-6-methylheptan-2-yl]propanamide
CID 92660565
2-amino-N-(6-methylheptan-2-yl)acetamide
CID 60718868
2-[[2-(6-methylheptan-2-ylcarbamoylamino)acetyl]amino]acetic acid
CID 61471562
(2S)-4-methyl-2-(6-methylheptan-2-ylcarbamoylamino)pentanoic acid
CID 61471236
(2S)-5-amino-2-(6-methylheptan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 61471308

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(6-methylheptan-2-ylcarbamoyl)propanamide?
The IUPAC name of 3-chloro-N-(6-methylheptan-2-ylcarbamoyl)propanamide (CID 54952807) is 3-chloro-N-(6-methylheptan-2-ylcarbamoyl)propanamide.
What is the SMILES notation for 3-chloro-N-(6-methylheptan-2-ylcarbamoyl)propanamide?
The canonical SMILES for 3-chloro-N-(6-methylheptan-2-ylcarbamoyl)propanamide is CC(C)CCCC(C)NC(=O)NC(=O)CCCl.
What is the InChIKey of 3-chloro-N-(6-methylheptan-2-ylcarbamoyl)propanamide?
The InChIKey is JOXKSXUDDALSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23ClN2O2/c1-9(2)5-4-6-10(3)14-12(17)15-11(16)7-8-13/h9-10H,4-8H2,1-3H3,(H2,14,15,16,17).
What are the key properties of 3-chloro-N-(6-methylheptan-2-ylcarbamoyl)propanamide?
3-chloro-N-(6-methylheptan-2-ylcarbamoyl)propanamide has a molecular weight of 262.78 g/mol, XLogP of 2.66, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(6-methylheptan-2-ylcarbamoyl)propanamide is sourced from PubChem (CID 54952807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).