4-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]oxane-4-carboxylic acid

C18H23N3O5 — CID 120543071

IUPAC4-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(Nc1cccc(C(=O)NCC2(C(=O)O)CCOCC2)c1)NC1CC1
InChIInChI=1S/C18H23N3O5/c22-15(19-11-18(16(23)24)6-8-26-9-7-18)12-2-1-3-14(10-12)21-17(25)20-13-4-5-13/h1-3,10,13H,4-9,11H2,(H,19,22)(H,23,24)(H2,20,21,25)
InChIKeyFFXUJRPJOBJHFJ-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.58
Rot. Bonds6

About 4-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]oxane-4-carboxylic acid

4-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120543071) has the molecular formula C18H23N3O5 and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120543071
Molecular FormulaC18H23N3O5
Molecular Weight361.40 g/mol
Exact Mass361.16
IUPAC Name4-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(Nc1cccc(C(=O)NCC2(C(=O)O)CCOCC2)c1)NC1CC1
InChIInChI=1S/C18H23N3O5/c22-15(19-11-18(16(23)24)6-8-26-9-7-18)12-2-1-3-14(10-12)21-17(25)20-13-4-5-13/h1-3,10,13H,4-9,11H2,(H,19,22)(H,23,24)(H2,20,21,25)
InChIKeyFFXUJRPJOBJHFJ-UHFFFAOYSA-N
XLogP1.58
TPSA116.76 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438410
3-(cyclopropylcarbamoylamino)-N-[(1-hydroxycycloheptyl)methyl]benzamide
CID 167923901
3-(cyclopropylcarbamoylamino)-N-(2-methylpropyl)benzamide
CID 47298640
3-(cyclopropylcarbamoylamino)-N-[[(1R)-3,3-difluorocyclopentyl]methyl]benzamide
CID 100652462
4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107728193
4-[[(3-benzamido-4-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120542791
1-(3-acetylphenyl)-3-cyclopropylurea
CID 47032116
3-(cyclopropylcarbamoylamino)-N-(pyridin-2-ylmethyl)benzamide
CID 47041310
3-(cyclopropylcarbamoylamino)-N-pentan-3-ylbenzamide
CID 60527660
N-[2-(4-aminophenyl)ethyl]-3-(cyclopropylcarbamoylamino)benzamide;hydrochloride
CID 119549671
3-(cyclopropylcarbamoylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 60527760
4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 106703986

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]oxane-4-carboxylic acid (CID 120543071) is 4-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]oxane-4-carboxylic acid is O=C(Nc1cccc(C(=O)NCC2(C(=O)O)CCOCC2)c1)NC1CC1.
What is the InChIKey of 4-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is FFXUJRPJOBJHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O5/c22-15(19-11-18(16(23)24)6-8-26-9-7-18)12-2-1-3-14(10-12)21-17(25)20-13-4-5-13/h1-3,10,13H,4-9,11H2,(H,19,22)(H,23,24)(H2,20,21,25).
What are the key properties of 4-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 361.40 g/mol, XLogP of 1.58, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3-(cyclopropylcarbamoylamino)benzoyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120543071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).