4-[[[1-(3-methoxyphenyl)cyclopropyl]methylcarbamoylamino]methyl]benzoic acid

C20H22N2O4 — CID 122014637

IUPAC4-[[[1-(3-methoxyphenyl)cyclopropyl]methylcarbamoylamino]methyl]benzoic acid
SMILESCOc1cccc(C2(CNC(=O)NCc3ccc(C(=O)O)cc3)CC2)c1
InChIInChI=1S/C20H22N2O4/c1-26-17-4-2-3-16(11-17)20(9-10-20)13-22-19(25)21-12-14-5-7-15(8-6-14)18(23)24/h2-8,11H,9-10,12-13H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyDFGSNLMALXNLJE-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.92
Rot. Bonds7

About 4-[[[1-(3-methoxyphenyl)cyclopropyl]methylcarbamoylamino]methyl]benzoic acid

4-[[[1-(3-methoxyphenyl)cyclopropyl]methylcarbamoylamino]methyl]benzoic acid (PubChem CID 122014637) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[[[1-(3-methoxyphenyl)cyclopropyl]methylcarbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-(3-methoxyphenyl)cyclopropyl]methylcarbamoylamino]methyl]benzoic acid
PubChem CID122014637
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name4-[[[1-(3-methoxyphenyl)cyclopropyl]methylcarbamoylamino]methyl]benzoic acid
SMILESCOc1cccc(C2(CNC(=O)NCc3ccc(C(=O)O)cc3)CC2)c1
InChIInChI=1S/C20H22N2O4/c1-26-17-4-2-3-16(11-17)20(9-10-20)13-22-19(25)21-12-14-5-7-15(8-6-14)18(23)24/h2-8,11H,9-10,12-13H2,1H3,(H,23,24)(H2,21,22,25)
InChIKeyDFGSNLMALXNLJE-UHFFFAOYSA-N
XLogP2.92
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(3-methoxyphenyl)carbamoylamino]methyl]benzoic acid
CID 108869139
1-[2-(3-methoxyphenyl)ethyl]-3-[(1-phenylcyclopropyl)methyl]urea
CID 113213849
1-[(4-fluorophenyl)methyl]-3-[[1-(4-methoxyphenyl)cyclopropyl]methyl]urea
CID 113214597
2-[1-(3-methoxyphenyl)cyclopropyl]acetic acid
CID 82077265
4-[[[1-(3-fluorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
CID 122031532
4-[[[1-(3-chlorophenyl)cyclopropyl]methylamino]methyl]benzoic acid
CID 122031537
4-[(3-methoxyphenyl)methylcarbamoyl]benzoic acid
CID 61028664
4-[[1-(3-methoxyphenyl)cyclopentyl]methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122001389
4-[[3-(3-methoxyphenyl)prop-2-enoylamino]methyl]benzoic acid
CID 67079345
4-[(benzylcarbamoylamino)methyl]benzoic acid
CID 61180965
N-[[1-benzyl-4-(3-methoxyphenyl)piperidin-4-yl]methyl]-6-methoxycyclohexa-1,5-diene-1-carboxamide
CID 142821284
1-[(1-hydroxycycloheptyl)methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 111425507

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(3-methoxyphenyl)cyclopropyl]methylcarbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-(3-methoxyphenyl)cyclopropyl]methylcarbamoylamino]methyl]benzoic acid (CID 122014637) is 4-[[[1-(3-methoxyphenyl)cyclopropyl]methylcarbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-(3-methoxyphenyl)cyclopropyl]methylcarbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-(3-methoxyphenyl)cyclopropyl]methylcarbamoylamino]methyl]benzoic acid is COc1cccc(C2(CNC(=O)NCc3ccc(C(=O)O)cc3)CC2)c1.
What is the InChIKey of 4-[[[1-(3-methoxyphenyl)cyclopropyl]methylcarbamoylamino]methyl]benzoic acid?
The InChIKey is DFGSNLMALXNLJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-26-17-4-2-3-16(11-17)20(9-10-20)13-22-19(25)21-12-14-5-7-15(8-6-14)18(23)24/h2-8,11H,9-10,12-13H2,1H3,(H,23,24)(H2,21,22,25).
What are the key properties of 4-[[[1-(3-methoxyphenyl)cyclopropyl]methylcarbamoylamino]methyl]benzoic acid?
4-[[[1-(3-methoxyphenyl)cyclopropyl]methylcarbamoylamino]methyl]benzoic acid has a molecular weight of 354.41 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(3-methoxyphenyl)cyclopropyl]methylcarbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122014637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).