4-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]benzoic acid

C14H21N3O3 — CID 82938801

IUPAC4-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]benzoic acid
SMILESCC(CN(C)C)NC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21N3O3/c1-10(9-17(2)3)16-14(20)15-8-11-4-6-12(7-5-11)13(18)19/h4-7,10H,8-9H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyGCEDURQEPHTIRK-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.13
Rot. Bonds6

About 4-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]benzoic acid

4-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]benzoic acid (PubChem CID 82938801) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]benzoic acid
PubChem CID82938801
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]benzoic acid
SMILESCC(CN(C)C)NC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21N3O3/c1-10(9-17(2)3)16-14(20)15-8-11-4-6-12(7-5-11)13(18)19/h4-7,10H,8-9H2,1-3H3,(H,18,19)(H2,15,16,20)
InChIKeyGCEDURQEPHTIRK-UHFFFAOYSA-N
XLogP1.13
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122008675
4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid
CID 63996546
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226
3-[2-[1-(dimethylamino)propan-2-ylcarbamoylamino]ethyl]benzoic acid
CID 82940042
4-[[[(2R)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020873
4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020693
1-benzyl-3-butan-2-ylurea
CID 10512480
4-[[[methyl(3-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61428757
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[[(1-methylcyclopentyl)carbamoylamino]methyl]benzoic acid
CID 64686468
4-[[[methyl(2-methylbutyl)carbamoyl]amino]methyl]benzoic acid
CID 61197404
4-[[1-(3,4-dimethylphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 122017519

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]benzoic acid (CID 82938801) is 4-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]benzoic acid is CC(CN(C)C)NC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]benzoic acid?
The InChIKey is GCEDURQEPHTIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-10(9-17(2)3)16-14(20)15-8-11-4-6-12(7-5-11)13(18)19/h4-7,10H,8-9H2,1-3H3,(H,18,19)(H2,15,16,20).
What are the key properties of 4-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]benzoic acid?
4-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]benzoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(dimethylamino)propan-2-ylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 82938801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).