N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-propoxypropanamide

C13H18ClN3O3 — CID 77050416

IUPACN-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-propoxypropanamide
SMILESCCCOCCC(=O)Nc1cc(Cl)ccc1C(N)=NO
InChIInChI=1S/C13H18ClN3O3/c1-2-6-20-7-5-12(18)16-11-8-9(14)3-4-10(11)13(15)17-19/h3-4,8,19H,2,5-7H2,1H3,(H2,15,17)(H,16,18)
InChIKeyXMEJTBRFMYLABL-UHFFFAOYSA-N
MW299.76 g/mol
LogP2.19
Rot. Bonds7

About N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-propoxypropanamide

N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-propoxypropanamide (PubChem CID 77050416) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-propoxypropanamide.

Molecular Properties

Compound NameN-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-propoxypropanamide
PubChem CID77050416
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC NameN-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-propoxypropanamide
SMILESCCCOCCC(=O)Nc1cc(Cl)ccc1C(N)=NO
InChIInChI=1S/C13H18ClN3O3/c1-2-6-20-7-5-12(18)16-11-8-9(14)3-4-10(11)13(15)17-19/h3-4,8,19H,2,5-7H2,1H3,(H2,15,17)(H,16,18)
InChIKeyXMEJTBRFMYLABL-UHFFFAOYSA-N
XLogP2.19
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-5-chlorophenyl)-3-propoxypropanamide
CID 43247865
ethyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate
CID 77050482
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-methylpentanamide
CID 114876308
4-chloro-N'-hydroxy-2-(2-propoxyethoxy)benzenecarboximidamide
CID 55233057
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]butanamide
CID 107800560
2-methylpropyl N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]carbamate
CID 77050359
N-(2-amino-4-chlorophenyl)-4-(2-propoxyethoxy)butanamide
CID 63685216
N-[4-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-ethoxypropanamide
CID 82703946
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-4-iodobenzamide
CID 76932675
4-chloro-2-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
CID 103205775
N-[5-chloro-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002935
N-[5-bromo-2-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-2-ethoxyacetamide
CID 107800557

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-propoxypropanamide?
The IUPAC name of N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-propoxypropanamide (CID 77050416) is N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-propoxypropanamide.
What is the SMILES notation for N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-propoxypropanamide?
The canonical SMILES for N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-propoxypropanamide is CCCOCCC(=O)Nc1cc(Cl)ccc1C(N)=NO.
What is the InChIKey of N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-propoxypropanamide?
The InChIKey is XMEJTBRFMYLABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O3/c1-2-6-20-7-5-12(18)16-11-8-9(14)3-4-10(11)13(15)17-19/h3-4,8,19H,2,5-7H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-propoxypropanamide?
N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-propoxypropanamide has a molecular weight of 299.76 g/mol, XLogP of 2.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(N'-hydroxycarbamimidoyl)phenyl]-3-propoxypropanamide is sourced from PubChem (CID 77050416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).