N-[1-(3-aminopropylamino)-1-oxopropan-2-yl]-4-chlorobenzamide

C13H18ClN3O2 — CID 119408578

IUPACN-[1-(3-aminopropylamino)-1-oxopropan-2-yl]-4-chlorobenzamide
SMILESCC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCCN
InChIInChI=1S/C13H18ClN3O2/c1-9(12(18)16-8-2-7-15)17-13(19)10-3-5-11(14)6-4-10/h3-6,9H,2,7-8,15H2,1H3,(H,16,18)(H,17,19)
InChIKeyBLVPHYGADIZQQW-UHFFFAOYSA-N
MW283.76 g/mol
LogP0.92
Rot. Bonds6

About N-[1-(3-aminopropylamino)-1-oxopropan-2-yl]-4-chlorobenzamide

N-[1-(3-aminopropylamino)-1-oxopropan-2-yl]-4-chlorobenzamide (PubChem CID 119408578) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is N-[1-(3-aminopropylamino)-1-oxopropan-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[1-(3-aminopropylamino)-1-oxopropan-2-yl]-4-chlorobenzamide
PubChem CID119408578
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC NameN-[1-(3-aminopropylamino)-1-oxopropan-2-yl]-4-chlorobenzamide
SMILESCC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCCN
InChIInChI=1S/C13H18ClN3O2/c1-9(12(18)16-8-2-7-15)17-13(19)10-3-5-11(14)6-4-10/h3-6,9H,2,7-8,15H2,1H3,(H,16,18)(H,17,19)
InChIKeyBLVPHYGADIZQQW-UHFFFAOYSA-N
XLogP0.92
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[1-[2-(2-methylpropanoylamino)ethylamino]-1-oxopropan-2-yl]benzamide
CID 112767742
4-chloro-N-[1-[2-(methylamino)ethylamino]-1-oxopropan-2-yl]benzamide;hydrochloride
CID 119503902
N-[(2S)-1-[3-[[(2S)-2-benzamidopropanoyl]amino]propylamino]-1-oxopropan-2-yl]benzamide
CID 71491154
4-chloro-N-[1-oxo-1-[2-(4-sulfamoylphenyl)ethylamino]propan-2-yl]benzamide
CID 3915071
(2S)-2-(carbamoylamino)-N-[3-(4-chlorophenyl)propyl]propanamide
CID 95328053
N-[(2S)-1-[8-[[(2S)-2-benzamidopropanoyl]amino]octylamino]-1-oxopropan-2-yl]benzamide
CID 71491217
4-chloro-N-[3-methyl-1-oxo-1-(pentylamino)butan-2-yl]benzamide
CID 4827657
N-[1-(3-aminopropylamino)-1-oxopropan-2-yl]furan-2-carboxamide
CID 119407621
N-[1-[2-(4-chlorophenoxy)ethylamino]-1-oxopropan-2-yl]benzamide
CID 78801175
N-[(2S)-1-[2-[[(2S)-2-benzamidopropanoyl]amino]ethylamino]-1-oxopropan-2-yl]benzamide
CID 71491153
4-[(4-chlorophenyl)sulfamoyl]-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 46819760
4-chloro-N-[1-[(4-hydroxypyrrolidin-3-yl)methylamino]-1-oxopropan-2-yl]benzamide
CID 120948849

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-aminopropylamino)-1-oxopropan-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[1-(3-aminopropylamino)-1-oxopropan-2-yl]-4-chlorobenzamide (CID 119408578) is N-[1-(3-aminopropylamino)-1-oxopropan-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[1-(3-aminopropylamino)-1-oxopropan-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[1-(3-aminopropylamino)-1-oxopropan-2-yl]-4-chlorobenzamide is CC(NC(=O)c1ccc(Cl)cc1)C(=O)NCCCN.
What is the InChIKey of N-[1-(3-aminopropylamino)-1-oxopropan-2-yl]-4-chlorobenzamide?
The InChIKey is BLVPHYGADIZQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-9(12(18)16-8-2-7-15)17-13(19)10-3-5-11(14)6-4-10/h3-6,9H,2,7-8,15H2,1H3,(H,16,18)(H,17,19).
What are the key properties of N-[1-(3-aminopropylamino)-1-oxopropan-2-yl]-4-chlorobenzamide?
N-[1-(3-aminopropylamino)-1-oxopropan-2-yl]-4-chlorobenzamide has a molecular weight of 283.76 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-aminopropylamino)-1-oxopropan-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 119408578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).