5-(2-chloropropanoylcarbamoylamino)pentanamide

C9H16ClN3O3 — CID 106239873

IUPAC5-(2-chloropropanoylcarbamoylamino)pentanamide
SMILESCC(Cl)C(=O)NC(=O)NCCCCC(N)=O
InChIInChI=1S/C9H16ClN3O3/c1-6(10)8(15)13-9(16)12-5-3-2-4-7(11)14/h6H,2-5H2,1H3,(H2,11,14)(H2,12,13,15,16)
InChIKeyUCOPJAUELRSRMU-UHFFFAOYSA-N
MW249.70 g/mol
LogP0.10
Rot. Bonds6

About 5-(2-chloropropanoylcarbamoylamino)pentanamide

5-(2-chloropropanoylcarbamoylamino)pentanamide (PubChem CID 106239873) has the molecular formula C9H16ClN3O3 and a molecular weight of 249.70 g/mol. Its IUPAC name is 5-(2-chloropropanoylcarbamoylamino)pentanamide.

Molecular Properties

Compound Name5-(2-chloropropanoylcarbamoylamino)pentanamide
PubChem CID106239873
Molecular FormulaC9H16ClN3O3
Molecular Weight249.70 g/mol
Exact Mass249.09
IUPAC Name5-(2-chloropropanoylcarbamoylamino)pentanamide
SMILESCC(Cl)C(=O)NC(=O)NCCCCC(N)=O
InChIInChI=1S/C9H16ClN3O3/c1-6(10)8(15)13-9(16)12-5-3-2-4-7(11)14/h6H,2-5H2,1H3,(H2,11,14)(H2,12,13,15,16)
InChIKeyUCOPJAUELRSRMU-UHFFFAOYSA-N
XLogP0.10
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 50.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-(7-methyloctylcarbamoyl)propanamide
CID 114004357
2-chloro-N-(3-propoxypropylcarbamoyl)propanamide
CID 82943855
2-amino-N-(5-amino-5-oxopentyl)-4-methylpentanamide
CID 106235612
5-[(3-amino-3-hydroxyimino-2-methylpropanoyl)amino]pentanamide
CID 106240183
6-(octylcarbamoylamino)hexanamide
CID 11833003
N-(5-amino-5-oxopentyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 106240194
(2R)-2-[(5-amino-5-oxopentyl)carbamoylamino]-3-methylbutanoic acid
CID 106238604
2-chloro-N-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]propanamide
CID 114538986
2-chloro-N-[[2-(dimethylamino)-2-oxoethyl]carbamoyl]propanamide
CID 43311123
2-chloro-N-[[2-(ethylamino)-2-oxoethyl]carbamoyl]propanamide
CID 43566494
(2S)-2-amino-N-(5-amino-5-oxopentyl)pentanamide
CID 106235890
3-amino-N-(4-amino-4-oxobutyl)-3-hydroxyimino-2-methylpropanamide
CID 76926545

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloropropanoylcarbamoylamino)pentanamide?
The IUPAC name of 5-(2-chloropropanoylcarbamoylamino)pentanamide (CID 106239873) is 5-(2-chloropropanoylcarbamoylamino)pentanamide.
What is the SMILES notation for 5-(2-chloropropanoylcarbamoylamino)pentanamide?
The canonical SMILES for 5-(2-chloropropanoylcarbamoylamino)pentanamide is CC(Cl)C(=O)NC(=O)NCCCCC(N)=O.
What is the InChIKey of 5-(2-chloropropanoylcarbamoylamino)pentanamide?
The InChIKey is UCOPJAUELRSRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN3O3/c1-6(10)8(15)13-9(16)12-5-3-2-4-7(11)14/h6H,2-5H2,1H3,(H2,11,14)(H2,12,13,15,16).
What are the key properties of 5-(2-chloropropanoylcarbamoylamino)pentanamide?
5-(2-chloropropanoylcarbamoylamino)pentanamide has a molecular weight of 249.70 g/mol, XLogP of 0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloropropanoylcarbamoylamino)pentanamide is sourced from PubChem (CID 106239873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).