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

C21H27N3O4 — CID 68806304

IUPAC4-[4-(dimethylamino)-1-[(2-methoxyphenyl)carbamoylamino]butyl]benzoic acid
SMILESCOc1ccccc1NC(=O)NC(CCCN(C)C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H27N3O4/c1-24(2)14-6-8-17(15-10-12-16(13-11-15)20(25)26)22-21(27)23-18-7-4-5-9-19(18)28-3/h4-5,7,9-13,17H,6,8,14H2,1-3H3,(H,25,26)(H2,22,23,27)
InChIKeyVTRFZQRHNURSNC-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.60
Rot. Bonds9

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

4-[4-(dimethylamino)-1-[(2-methoxyphenyl)carbamoylamino]butyl]benzoic acid (PubChem CID 68806304) has the molecular formula C21H27N3O4 and a molecular weight of 385.46 g/mol. Its IUPAC name is 4-[4-(dimethylamino)-1-[(2-methoxyphenyl)carbamoylamino]butyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(dimethylamino)-1-[(2-methoxyphenyl)carbamoylamino]butyl]benzoic acid
PubChem CID68806304
Molecular FormulaC21H27N3O4
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name4-[4-(dimethylamino)-1-[(2-methoxyphenyl)carbamoylamino]butyl]benzoic acid
SMILESCOc1ccccc1NC(=O)NC(CCCN(C)C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H27N3O4/c1-24(2)14-6-8-17(15-10-12-16(13-11-15)20(25)26)22-21(27)23-18-7-4-5-9-19(18)28-3/h4-5,7,9-13,17H,6,8,14H2,1-3H3,(H,25,26)(H2,22,23,27)
InChIKeyVTRFZQRHNURSNC-UHFFFAOYSA-N
XLogP3.60
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-amino-1-phenylethyl)-3-(2-methoxyphenyl)urea
CID 63767864
4-[4-(dimethylamino)-1-[(2-ethoxy-2-oxoethyl)carbamoylamino]butyl]benzoic acid
CID 68805721
1-(2-methoxyphenyl)-3-[1-(4-methoxyphenyl)propyl]urea
CID 78798433
1-(2-methoxyphenyl)-3-[1-(4-methylphenyl)propyl]urea
CID 133204326
4-[(2-methoxyphenyl)carbamoylamino]benzoic acid
CID 853793
1-(2-methoxyphenyl)-3-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]urea
CID 100747414
ethyl 2-[4-[1-[(2-methoxyphenyl)carbamoylamino]octyl]phenoxy]-2-methylpropanoate
CID 22924110
N-(2-aminophenyl)-4-[4-(dimethylamino)-1-[(4-methylphenyl)carbamoylamino]butyl]benzamide
CID 67423457
tert-butyl N-[2-[[4-[4-(dimethylamino)-1-(2-phenylethylcarbamoylamino)butyl]benzoyl]amino]phenyl]carbamate
CID 67422457
1-(2-methoxyphenyl)-3-propan-2-ylurea
CID 19167870
1-(2-methoxyphenyl)-3-[1-phenyl-2-(triazol-2-yl)ethyl]urea
CID 121176489
1-butan-2-yl-3-(2-methoxyphenyl)urea
CID 19167871

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)-1-[(2-methoxyphenyl)carbamoylamino]butyl]benzoic acid?
The IUPAC name of 4-[4-(dimethylamino)-1-[(2-methoxyphenyl)carbamoylamino]butyl]benzoic acid (CID 68806304) is 4-[4-(dimethylamino)-1-[(2-methoxyphenyl)carbamoylamino]butyl]benzoic acid.
What is the SMILES notation for 4-[4-(dimethylamino)-1-[(2-methoxyphenyl)carbamoylamino]butyl]benzoic acid?
The canonical SMILES for 4-[4-(dimethylamino)-1-[(2-methoxyphenyl)carbamoylamino]butyl]benzoic acid is COc1ccccc1NC(=O)NC(CCCN(C)C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-(dimethylamino)-1-[(2-methoxyphenyl)carbamoylamino]butyl]benzoic acid?
The InChIKey is VTRFZQRHNURSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4/c1-24(2)14-6-8-17(15-10-12-16(13-11-15)20(25)26)22-21(27)23-18-7-4-5-9-19(18)28-3/h4-5,7,9-13,17H,6,8,14H2,1-3H3,(H,25,26)(H2,22,23,27).
What are the key properties of 4-[4-(dimethylamino)-1-[(2-methoxyphenyl)carbamoylamino]butyl]benzoic acid?
4-[4-(dimethylamino)-1-[(2-methoxyphenyl)carbamoylamino]butyl]benzoic acid has a molecular weight of 385.46 g/mol, XLogP of 3.60, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)-1-[(2-methoxyphenyl)carbamoylamino]butyl]benzoic acid is sourced from PubChem (CID 68806304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).