4-[[2-(dimethylamino)ethylcarbamoyl-methylamino]methyl]benzoic acid

C14H21N3O3 — CID 61187959

IUPAC4-[[2-(dimethylamino)ethylcarbamoyl-methylamino]methyl]benzoic acid
SMILESCN(C)CCNC(=O)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21N3O3/c1-16(2)9-8-15-14(20)17(3)10-11-4-6-12(7-5-11)13(18)19/h4-7H,8-10H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyKHLTXJJMTMVPEU-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.09
Rot. Bonds6

About 4-[[2-(dimethylamino)ethylcarbamoyl-methylamino]methyl]benzoic acid

4-[[2-(dimethylamino)ethylcarbamoyl-methylamino]methyl]benzoic acid (PubChem CID 61187959) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)ethylcarbamoyl-methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(dimethylamino)ethylcarbamoyl-methylamino]methyl]benzoic acid
PubChem CID61187959
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name4-[[2-(dimethylamino)ethylcarbamoyl-methylamino]methyl]benzoic acid
SMILESCN(C)CCNC(=O)N(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21N3O3/c1-16(2)9-8-15-14(20)17(3)10-11-4-6-12(7-5-11)13(18)19/h4-7H,8-10H2,1-3H3,(H,15,20)(H,18,19)
InChIKeyKHLTXJJMTMVPEU-UHFFFAOYSA-N
XLogP1.09
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-methoxypropylcarbamoyl(methyl)amino]methyl]benzoic acid
CID 61196142
4-[[2-carbamoyloxyethylcarbamoyl(methyl)amino]methyl]benzoic acid
CID 83205895
4-[[methyl(2-methylprop-2-enylcarbamoyl)amino]methyl]benzoic acid
CID 114617979
4-[[methyl(propan-2-ylcarbamoyl)amino]methyl]benzoic acid
CID 60977930
4-[[carbamoyl(methyl)amino]methyl]benzoic acid
CID 23550089
4-[2-[[methyl(pentyl)carbamoyl]amino]ethyl]benzoic acid
CID 61198157
4-[[[2-hydroxyethyl(methyl)carbamoyl]amino]methyl]benzoic acid
CID 61204270
4-[2-[[2-cyanoethyl(methyl)carbamoyl]amino]ethyl]benzoic acid
CID 61183840
4-[[methyl-[methyl(propyl)carbamoyl]amino]methyl]benzoic acid
CID 61195847
4-[[methyl(thiolan-2-ylmethylcarbamoyl)amino]methyl]benzoic acid
CID 80584029
1-benzyl-1-methyl-3-[3-(4-methylphenyl)-3-oxopropyl]urea
CID 108874551
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(dimethylamino)ethylcarbamoyl-methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-(dimethylamino)ethylcarbamoyl-methylamino]methyl]benzoic acid (CID 61187959) is 4-[[2-(dimethylamino)ethylcarbamoyl-methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(dimethylamino)ethylcarbamoyl-methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(dimethylamino)ethylcarbamoyl-methylamino]methyl]benzoic acid is CN(C)CCNC(=O)N(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(dimethylamino)ethylcarbamoyl-methylamino]methyl]benzoic acid?
The InChIKey is KHLTXJJMTMVPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-16(2)9-8-15-14(20)17(3)10-11-4-6-12(7-5-11)13(18)19/h4-7H,8-10H2,1-3H3,(H,15,20)(H,18,19).
What are the key properties of 4-[[2-(dimethylamino)ethylcarbamoyl-methylamino]methyl]benzoic acid?
4-[[2-(dimethylamino)ethylcarbamoyl-methylamino]methyl]benzoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)ethylcarbamoyl-methylamino]methyl]benzoic acid is sourced from PubChem (CID 61187959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).