4-[[[3-[2-(diethylamino)-2-oxoethoxy]phenyl]carbamoylamino]methyl]benzoic acid

C21H25N3O5 — CID 122075512

IUPAC4-[[[3-[2-(diethylamino)-2-oxoethoxy]phenyl]carbamoylamino]methyl]benzoic acid
SMILESCCN(CC)C(=O)COc1cccc(NC(=O)NCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C21H25N3O5/c1-3-24(4-2)19(25)14-29-18-7-5-6-17(12-18)23-21(28)22-13-15-8-10-16(11-9-15)20(26)27/h5-12H,3-4,13-14H2,1-2H3,(H,26,27)(H2,22,23,28)
InChIKeyMDWYRDJLMCIGIB-UHFFFAOYSA-N
MW399.45 g/mol
LogP2.95
Rot. Bonds9

About 4-[[[3-[2-(diethylamino)-2-oxoethoxy]phenyl]carbamoylamino]methyl]benzoic acid

4-[[[3-[2-(diethylamino)-2-oxoethoxy]phenyl]carbamoylamino]methyl]benzoic acid (PubChem CID 122075512) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is 4-[[[3-[2-(diethylamino)-2-oxoethoxy]phenyl]carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3-[2-(diethylamino)-2-oxoethoxy]phenyl]carbamoylamino]methyl]benzoic acid
PubChem CID122075512
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Name4-[[[3-[2-(diethylamino)-2-oxoethoxy]phenyl]carbamoylamino]methyl]benzoic acid
SMILESCCN(CC)C(=O)COc1cccc(NC(=O)NCc2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C21H25N3O5/c1-3-24(4-2)19(25)14-29-18-7-5-6-17(12-18)23-21(28)22-13-15-8-10-16(11-9-15)20(26)27/h5-12H,3-4,13-14H2,1-2H3,(H,26,27)(H2,22,23,28)
InChIKeyMDWYRDJLMCIGIB-UHFFFAOYSA-N
XLogP2.95
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3-methoxyphenyl)carbamoylamino]methyl]benzoic acid
CID 108869139
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CID 119180474
4-[[[3-(oxolan-2-ylmethoxy)phenyl]carbamoylamino]methyl]benzoic acid
CID 122075807
1-amino-N-[3-[2-(diethylamino)-2-oxoethoxy]phenyl]cyclohexane-1-carboxamide
CID 119284187
N-[3-[2-(diethylamino)-2-oxoethoxy]phenyl]-3-(methoxymethyl)benzamide
CID 86982965
3-[[4-[(3-ethoxyanilino)methyl]phenyl]methylamino]benzoic acid
CID 166909603
4-[(3-acetamidophenoxy)methyl]benzoic acid
CID 28829525
1-[(4-ethoxyphenyl)methyl]-3-(3-methylphenyl)urea
CID 108884386
1-(3-methoxyphenyl)-3-[(4-methylphenyl)methyl]urea
CID 3785527
2-[3-(thiophen-3-ylmethylcarbamoylamino)phenoxy]acetic acid
CID 63244370
2-[ethyl-(2-phenoxyacetyl)amino]-N-(3-methoxyphenyl)acetamide
CID 9094787

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[2-(diethylamino)-2-oxoethoxy]phenyl]carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[3-[2-(diethylamino)-2-oxoethoxy]phenyl]carbamoylamino]methyl]benzoic acid (CID 122075512) is 4-[[[3-[2-(diethylamino)-2-oxoethoxy]phenyl]carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3-[2-(diethylamino)-2-oxoethoxy]phenyl]carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3-[2-(diethylamino)-2-oxoethoxy]phenyl]carbamoylamino]methyl]benzoic acid is CCN(CC)C(=O)COc1cccc(NC(=O)NCc2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[[[3-[2-(diethylamino)-2-oxoethoxy]phenyl]carbamoylamino]methyl]benzoic acid?
The InChIKey is MDWYRDJLMCIGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-3-24(4-2)19(25)14-29-18-7-5-6-17(12-18)23-21(28)22-13-15-8-10-16(11-9-15)20(26)27/h5-12H,3-4,13-14H2,1-2H3,(H,26,27)(H2,22,23,28).
What are the key properties of 4-[[[3-[2-(diethylamino)-2-oxoethoxy]phenyl]carbamoylamino]methyl]benzoic acid?
4-[[[3-[2-(diethylamino)-2-oxoethoxy]phenyl]carbamoylamino]methyl]benzoic acid has a molecular weight of 399.45 g/mol, XLogP of 2.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-[2-(diethylamino)-2-oxoethoxy]phenyl]carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122075512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).