3-[3-[benzyl(methyl)amino]propylcarbamoylamino]-4,4-dimethylpentanoic acid

C19H31N3O3 — CID 113340772

IUPAC3-[3-[benzyl(methyl)amino]propylcarbamoylamino]-4,4-dimethylpentanoic acid
SMILESCN(CCCNC(=O)NC(CC(=O)O)C(C)(C)C)Cc1ccccc1
InChIInChI=1S/C19H31N3O3/c1-19(2,3)16(13-17(23)24)21-18(25)20-11-8-12-22(4)14-15-9-6-5-7-10-15/h5-7,9-10,16H,8,11-14H2,1-4H3,(H,23,24)(H2,20,21,25)
InChIKeyRIVOAYYRUSBXHZ-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.70
Rot. Bonds9

About 3-[3-[benzyl(methyl)amino]propylcarbamoylamino]-4,4-dimethylpentanoic acid

3-[3-[benzyl(methyl)amino]propylcarbamoylamino]-4,4-dimethylpentanoic acid (PubChem CID 113340772) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-[3-[benzyl(methyl)amino]propylcarbamoylamino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-[3-[benzyl(methyl)amino]propylcarbamoylamino]-4,4-dimethylpentanoic acid
PubChem CID113340772
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name3-[3-[benzyl(methyl)amino]propylcarbamoylamino]-4,4-dimethylpentanoic acid
SMILESCN(CCCNC(=O)NC(CC(=O)O)C(C)(C)C)Cc1ccccc1
InChIInChI=1S/C19H31N3O3/c1-19(2,3)16(13-17(23)24)21-18(25)20-11-8-12-22(4)14-15-9-6-5-7-10-15/h5-7,9-10,16H,8,11-14H2,1-4H3,(H,23,24)(H2,20,21,25)
InChIKeyRIVOAYYRUSBXHZ-UHFFFAOYSA-N
XLogP2.70
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.70
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

1-[3-[benzyl(methyl)amino]propyl]-3-tert-butylurea
CID 115573375
(2S)-2-amino-N-[3-[benzyl(methyl)amino]propyl]-3,3-dimethylbutanamide;dihydrochloride
CID 119835665
1-[3-[benzyl(methyl)amino]propyl]-3-(2,2,2-trifluoroethyl)urea
CID 115582781
N-[3-[benzyl(methyl)amino]propyl]-2-methyl-2-phenylpropanamide
CID 46532557
1-[3-[benzyl(methyl)amino]propyl]-3-(4-chlorophenyl)urea
CID 46647437
N-[3-[benzyl(methyl)amino]propyl]-2,2,2-trifluoroacetamide
CID 62490939
N-[3-[benzyl(methyl)amino]propyl]-2-fluorobenzamide
CID 110444087
tert-butyl N-[3-[3-[benzyl(methyl)amino]propylamino]propyl]carbamate
CID 130163649
N-[(2S)-1-[3-[benzyl(methyl)amino]propylamino]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
CID 25491544
2-amino-N-[3-[benzyl(methyl)amino]propyl]acetamide;dihydrochloride
CID 119835671
N-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119835669
N-[3-[3-[benzyl(methyl)amino]propylamino]-3-oxopropyl]benzamide
CID 41306011

Frequently Asked Questions

What is the IUPAC name of 3-[3-[benzyl(methyl)amino]propylcarbamoylamino]-4,4-dimethylpentanoic acid?
The IUPAC name of 3-[3-[benzyl(methyl)amino]propylcarbamoylamino]-4,4-dimethylpentanoic acid (CID 113340772) is 3-[3-[benzyl(methyl)amino]propylcarbamoylamino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-[3-[benzyl(methyl)amino]propylcarbamoylamino]-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-[3-[benzyl(methyl)amino]propylcarbamoylamino]-4,4-dimethylpentanoic acid is CN(CCCNC(=O)NC(CC(=O)O)C(C)(C)C)Cc1ccccc1.
What is the InChIKey of 3-[3-[benzyl(methyl)amino]propylcarbamoylamino]-4,4-dimethylpentanoic acid?
The InChIKey is RIVOAYYRUSBXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-19(2,3)16(13-17(23)24)21-18(25)20-11-8-12-22(4)14-15-9-6-5-7-10-15/h5-7,9-10,16H,8,11-14H2,1-4H3,(H,23,24)(H2,20,21,25).
What are the key properties of 3-[3-[benzyl(methyl)amino]propylcarbamoylamino]-4,4-dimethylpentanoic acid?
3-[3-[benzyl(methyl)amino]propylcarbamoylamino]-4,4-dimethylpentanoic acid has a molecular weight of 349.48 g/mol, XLogP of 2.70, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[benzyl(methyl)amino]propylcarbamoylamino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 113340772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).