4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid

C15H23N3O3 — CID 61186344

IUPAC4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid
SMILESCCN(CC)CCNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H23N3O3/c1-3-18(4-2)10-9-16-15(21)17-11-12-5-7-13(8-6-12)14(19)20/h5-8H,3-4,9-11H2,1-2H3,(H,19,20)(H2,16,17,21)
InChIKeyDMQHHQNBFCALJI-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.53
Rot. Bonds8

About 4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid

4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid (PubChem CID 61186344) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is 4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid
PubChem CID61186344
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Name4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid
SMILESCCN(CC)CCNC(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H23N3O3/c1-3-18(4-2)10-9-16-15(21)17-11-12-5-7-13(8-6-12)14(19)20/h5-8H,3-4,9-11H2,1-2H3,(H,19,20)(H2,16,17,21)
InChIKeyDMQHHQNBFCALJI-UHFFFAOYSA-N
XLogP1.53
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(diethylamino)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 108868181
4-[(3-methylbutylcarbamoylamino)methyl]benzoic acid
CID 61184226
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
4-[(3-aminopropylcarbamoylamino)methyl]benzoic acid
CID 62273657
4-[[[2-(methylamino)-2-oxoethyl]carbamoylamino]methyl]benzoic acid
CID 61198185
4-[(3-methylbut-2-enylcarbamoylamino)methyl]benzoic acid
CID 106191193
methyl 4-[[[4-(diethylaminomethyl)phenyl]methylcarbamoylamino]methyl]benzoate
CID 34673655
4-[[2-(2-methylphenyl)ethylcarbamoylamino]methyl]benzoic acid
CID 108899701
4-[(2-methylprop-1-enylcarbamoylamino)methyl]benzoic acid
CID 108909915
4-[[(3-hydroxy-2,2,3-trimethylbutyl)carbamoylamino]methyl]benzoic acid
CID 122016856
4-[[2-(diethylamino)ethylamino]methyl]benzamide
CID 28580136
4-[[[4-[3-(diethylamino)propyl]piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020849

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid (CID 61186344) is 4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid is CCN(CC)CCNC(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid?
The InChIKey is DMQHHQNBFCALJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-3-18(4-2)10-9-16-15(21)17-11-12-5-7-13(8-6-12)14(19)20/h5-8H,3-4,9-11H2,1-2H3,(H,19,20)(H2,16,17,21).
What are the key properties of 4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid?
4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid has a molecular weight of 293.37 g/mol, XLogP of 1.53, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(diethylamino)ethylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 61186344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).