4-[[2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]ethyl]carbamoylamino]butanoic acid

C19H31N3O3 — CID 122014426

IUPAC4-[[2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]ethyl]carbamoylamino]butanoic acid
SMILESCC(C)Cc1ccc(C(CNC(=O)NCCCC(=O)O)N(C)C)cc1
InChIInChI=1S/C19H31N3O3/c1-14(2)12-15-7-9-16(10-8-15)17(22(3)4)13-21-19(25)20-11-5-6-18(23)24/h7-10,14,17H,5-6,11-13H2,1-4H3,(H,23,24)(H2,20,21,25)
InChIKeyLDZDWCYLCQIVQQ-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.65
Rot. Bonds10

About 4-[[2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]ethyl]carbamoylamino]butanoic acid

4-[[2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]ethyl]carbamoylamino]butanoic acid (PubChem CID 122014426) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]ethyl]carbamoylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]ethyl]carbamoylamino]butanoic acid
PubChem CID122014426
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name4-[[2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]ethyl]carbamoylamino]butanoic acid
SMILESCC(C)Cc1ccc(C(CNC(=O)NCCCC(=O)O)N(C)C)cc1
InChIInChI=1S/C19H31N3O3/c1-14(2)12-15-7-9-16(10-8-15)17(22(3)4)13-21-19(25)20-11-5-6-18(23)24/h7-10,14,17H,5-6,11-13H2,1-4H3,(H,23,24)(H2,20,21,25)
InChIKeyLDZDWCYLCQIVQQ-UHFFFAOYSA-N
XLogP2.65
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.65
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

3-[2-[4-(2-methylpropyl)phenyl]propanoylamino]propanoic acid
CID 85049753
4-[[2-(4-chlorophenyl)-3-methylbutyl]carbamoylamino]butanoic acid
CID 122014118
(5S)-5-amino-5-[4-(2-methylpropyl)phenyl]pentanoic acid
CID 28931162
1-benzyl-3-[(2R)-2-(dimethylamino)-2-phenylethyl]urea
CID 32838068
4-[[methyl-[1-(4-methylphenyl)propan-2-yl]carbamoyl]amino]butanoic acid
CID 122023178
4-(2,2-difluoroethylcarbamoylamino)butanoic acid
CID 115408056
4-(2-phenylsulfanylpropylcarbamoylamino)butanoic acid
CID 122004197
4-[(2-hydroxy-3-methylbutyl)carbamoylamino]butanoic acid
CID 122023155
1-hydroxy-3-[2-[4-(2-methylpropyl)phenyl]propyl]urea
CID 19985582
1-[(2R)-2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethylurea
CID 94214383
(1S)-N,N-dimethyl-1-[4-(2-methylpropyl)phenyl]ethane-1,2-diamine
CID 95443981
N,N-dimethyl-3-[1-[4-(2-methylpropyl)phenyl]ethylamino]propanamide
CID 60926719

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]ethyl]carbamoylamino]butanoic acid?
The IUPAC name of 4-[[2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]ethyl]carbamoylamino]butanoic acid (CID 122014426) is 4-[[2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]ethyl]carbamoylamino]butanoic acid.
What is the SMILES notation for 4-[[2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]ethyl]carbamoylamino]butanoic acid?
The canonical SMILES for 4-[[2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]ethyl]carbamoylamino]butanoic acid is CC(C)Cc1ccc(C(CNC(=O)NCCCC(=O)O)N(C)C)cc1.
What is the InChIKey of 4-[[2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]ethyl]carbamoylamino]butanoic acid?
The InChIKey is LDZDWCYLCQIVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-14(2)12-15-7-9-16(10-8-15)17(22(3)4)13-21-19(25)20-11-5-6-18(23)24/h7-10,14,17H,5-6,11-13H2,1-4H3,(H,23,24)(H2,20,21,25).
What are the key properties of 4-[[2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]ethyl]carbamoylamino]butanoic acid?
4-[[2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]ethyl]carbamoylamino]butanoic acid has a molecular weight of 349.48 g/mol, XLogP of 2.65, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)-2-[4-(2-methylpropyl)phenyl]ethyl]carbamoylamino]butanoic acid is sourced from PubChem (CID 122014426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).