4-[[(1-cyclohexyl-3-hydroxypropyl)carbamoylamino]methyl]benzoic acid

C18H26N2O4 — CID 122020232

IUPAC4-[[(1-cyclohexyl-3-hydroxypropyl)carbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NC(CCO)C1CCCCC1
InChIInChI=1S/C18H26N2O4/c21-11-10-16(14-4-2-1-3-5-14)20-18(24)19-12-13-6-8-15(9-7-13)17(22)23/h6-9,14,16,21H,1-5,10-12H2,(H,22,23)(H2,19,20,24)
InChIKeyPSMOMEUFQHTJEP-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.52
Rot. Bonds7

About 4-[[(1-cyclohexyl-3-hydroxypropyl)carbamoylamino]methyl]benzoic acid

4-[[(1-cyclohexyl-3-hydroxypropyl)carbamoylamino]methyl]benzoic acid (PubChem CID 122020232) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-[[(1-cyclohexyl-3-hydroxypropyl)carbamoylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-cyclohexyl-3-hydroxypropyl)carbamoylamino]methyl]benzoic acid
PubChem CID122020232
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Name4-[[(1-cyclohexyl-3-hydroxypropyl)carbamoylamino]methyl]benzoic acid
SMILESO=C(NCc1ccc(C(=O)O)cc1)NC(CCO)C1CCCCC1
InChIInChI=1S/C18H26N2O4/c21-11-10-16(14-4-2-1-3-5-14)20-18(24)19-12-13-6-8-15(9-7-13)17(22)23/h6-9,14,16,21H,1-5,10-12H2,(H,22,23)(H2,19,20,24)
InChIKeyPSMOMEUFQHTJEP-UHFFFAOYSA-N
XLogP2.52
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Analyze 4-[[(1-cyclohexyl-3-hydroxypropyl)carbamoylamino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[(1-cyclopropyl-2-phenylethyl)carbamoylamino]methyl]benzoic acid
CID 122002941
4-[[(2-cyclohexyl-2-hydroxyethyl)carbamoylamino]methyl]benzoic acid
CID 122019598
4-[(1-cyclopropylpropan-2-ylcarbamoylamino)methyl]benzoic acid
CID 63996546
4-[[[(1R)-1-cycloheptylethyl]amino]methyl]benzoic acid
CID 81389676
2-(benzylcarbamoylamino)-2-cyclohexylacetic acid
CID 61182880
4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513
4-[[[(1R,2S)-2-hydroxycyclohexyl]methylcarbamoylamino]methyl]benzoic acid
CID 122019975
4-[[[(2S)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020693
4-[[[(2R)-1-hydroxybutan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122020873
4-[[[(E)-2-cyclopentylprop-1-enyl]carbamoylamino]methyl]benzoic acid
CID 108913960
1-(1-cycloheptyl-3-hydroxypropyl)-3-[3-(2-oxo-1-pyridinyl)propyl]urea
CID 166262712
4-[[2-(2-hydroxyethyl)pentylcarbamoylamino]methyl]benzoic acid
CID 122020996

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-cyclohexyl-3-hydroxypropyl)carbamoylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-cyclohexyl-3-hydroxypropyl)carbamoylamino]methyl]benzoic acid (CID 122020232) is 4-[[(1-cyclohexyl-3-hydroxypropyl)carbamoylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-cyclohexyl-3-hydroxypropyl)carbamoylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-cyclohexyl-3-hydroxypropyl)carbamoylamino]methyl]benzoic acid is O=C(NCc1ccc(C(=O)O)cc1)NC(CCO)C1CCCCC1.
What is the InChIKey of 4-[[(1-cyclohexyl-3-hydroxypropyl)carbamoylamino]methyl]benzoic acid?
The InChIKey is PSMOMEUFQHTJEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c21-11-10-16(14-4-2-1-3-5-14)20-18(24)19-12-13-6-8-15(9-7-13)17(22)23/h6-9,14,16,21H,1-5,10-12H2,(H,22,23)(H2,19,20,24).
What are the key properties of 4-[[(1-cyclohexyl-3-hydroxypropyl)carbamoylamino]methyl]benzoic acid?
4-[[(1-cyclohexyl-3-hydroxypropyl)carbamoylamino]methyl]benzoic acid has a molecular weight of 334.42 g/mol, XLogP of 2.52, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-cyclohexyl-3-hydroxypropyl)carbamoylamino]methyl]benzoic acid is sourced from PubChem (CID 122020232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).