4-[4-(dimethylamino)-1-[(2-ethoxy-2-oxoethyl)carbamoylamino]butyl]benzoic acid

C18H27N3O5 — CID 68805721

IUPAC4-[4-(dimethylamino)-1-[(2-ethoxy-2-oxoethyl)carbamoylamino]butyl]benzoic acid
SMILESCCOC(=O)CNC(=O)NC(CCCN(C)C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H27N3O5/c1-4-26-16(22)12-19-18(25)20-15(6-5-11-21(2)3)13-7-9-14(10-8-13)17(23)24/h7-10,15H,4-6,11-12H2,1-3H3,(H,23,24)(H2,19,20,25)
InChIKeyJXZHXABHUKGGRQ-UHFFFAOYSA-N
MW365.43 g/mol
LogP1.63
Rot. Bonds10

About 4-[4-(dimethylamino)-1-[(2-ethoxy-2-oxoethyl)carbamoylamino]butyl]benzoic acid

4-[4-(dimethylamino)-1-[(2-ethoxy-2-oxoethyl)carbamoylamino]butyl]benzoic acid (PubChem CID 68805721) has the molecular formula C18H27N3O5 and a molecular weight of 365.43 g/mol. Its IUPAC name is 4-[4-(dimethylamino)-1-[(2-ethoxy-2-oxoethyl)carbamoylamino]butyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(dimethylamino)-1-[(2-ethoxy-2-oxoethyl)carbamoylamino]butyl]benzoic acid
PubChem CID68805721
Molecular FormulaC18H27N3O5
Molecular Weight365.43 g/mol
Exact Mass365.20
IUPAC Name4-[4-(dimethylamino)-1-[(2-ethoxy-2-oxoethyl)carbamoylamino]butyl]benzoic acid
SMILESCCOC(=O)CNC(=O)NC(CCCN(C)C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C18H27N3O5/c1-4-26-16(22)12-19-18(25)20-15(6-5-11-21(2)3)13-7-9-14(10-8-13)17(23)24/h7-10,15H,4-6,11-12H2,1-3H3,(H,23,24)(H2,19,20,25)
InChIKeyJXZHXABHUKGGRQ-UHFFFAOYSA-N
XLogP1.63
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-(dimethylamino)-1-[(2-methoxyphenyl)carbamoylamino]butyl]benzoic acid
CID 68806304
4-[[3-(dimethylamino)propyl-[(2-ethoxy-2-oxoethyl)carbamoyl]amino]methyl]benzoic acid
CID 58001298
tert-butyl N-[2-[[4-[4-(dimethylamino)-1-(2-phenylethylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate
CID 67422457
ethyl 2-[1-(dimethylamino)propan-2-ylcarbamoylamino]acetate
CID 11806511
N-(2-aminophenyl)-4-[4-(dimethylamino)-1-[(4-methylphenyl)carbamoylamino]butyl]benzamide
CID 67423457
N-[7-(dimethylamino)-1-phenylheptyl]benzamide
CID 3027100
4-[[[(4-ethoxy-4-oxobutan-2-yl)-methylcarbamoyl]amino]methyl]benzoic acid
CID 122020841
3-[(2-ethoxy-2-oxoethyl)carbamoylamino]-4-methoxybenzoic acid
CID 63744645
(2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]pentanoic acid
CID 107566284
ethyl 4-acetamido-4-phenylbutanoate
CID 132511328
ethyl 2-[1,3-bis(4-fluorophenyl)propan-2-ylcarbamoylamino]acetate
CID 46286166
ethyl 2-[[4-(1-hydroxyethyl)phenyl]carbamoylamino]acetate
CID 61340701

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)-1-[(2-ethoxy-2-oxoethyl)carbamoylamino]butyl]benzoic acid?
The IUPAC name of 4-[4-(dimethylamino)-1-[(2-ethoxy-2-oxoethyl)carbamoylamino]butyl]benzoic acid (CID 68805721) is 4-[4-(dimethylamino)-1-[(2-ethoxy-2-oxoethyl)carbamoylamino]butyl]benzoic acid.
What is the SMILES notation for 4-[4-(dimethylamino)-1-[(2-ethoxy-2-oxoethyl)carbamoylamino]butyl]benzoic acid?
The canonical SMILES for 4-[4-(dimethylamino)-1-[(2-ethoxy-2-oxoethyl)carbamoylamino]butyl]benzoic acid is CCOC(=O)CNC(=O)NC(CCCN(C)C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-(dimethylamino)-1-[(2-ethoxy-2-oxoethyl)carbamoylamino]butyl]benzoic acid?
The InChIKey is JXZHXABHUKGGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5/c1-4-26-16(22)12-19-18(25)20-15(6-5-11-21(2)3)13-7-9-14(10-8-13)17(23)24/h7-10,15H,4-6,11-12H2,1-3H3,(H,23,24)(H2,19,20,25).
What are the key properties of 4-[4-(dimethylamino)-1-[(2-ethoxy-2-oxoethyl)carbamoylamino]butyl]benzoic acid?
4-[4-(dimethylamino)-1-[(2-ethoxy-2-oxoethyl)carbamoylamino]butyl]benzoic acid has a molecular weight of 365.43 g/mol, XLogP of 1.63, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)-1-[(2-ethoxy-2-oxoethyl)carbamoylamino]butyl]benzoic acid is sourced from PubChem (CID 68805721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).