4-[(2,3-dihydroxyphenyl)methylamino]cyclohexane-1-carboxamide

C14H20N2O3 — CID 61317470

IUPAC4-[(2,3-dihydroxyphenyl)methylamino]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(NCc2cccc(O)c2O)CC1
InChIInChI=1S/C14H20N2O3/c15-14(19)9-4-6-11(7-5-9)16-8-10-2-1-3-12(17)13(10)18/h1-3,9,11,16-18H,4-8H2,(H2,15,19)
InChIKeyHFADEHQRDCHHPO-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.23
Rot. Bonds4

About 4-[(2,3-dihydroxyphenyl)methylamino]cyclohexane-1-carboxamide

4-[(2,3-dihydroxyphenyl)methylamino]cyclohexane-1-carboxamide (PubChem CID 61317470) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 4-[(2,3-dihydroxyphenyl)methylamino]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2,3-dihydroxyphenyl)methylamino]cyclohexane-1-carboxamide
PubChem CID61317470
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name4-[(2,3-dihydroxyphenyl)methylamino]cyclohexane-1-carboxamide
SMILESNC(=O)C1CCC(NCc2cccc(O)c2O)CC1
InChIInChI=1S/C14H20N2O3/c15-14(19)9-4-6-11(7-5-9)16-8-10-2-1-3-12(17)13(10)18/h1-3,9,11,16-18H,4-8H2,(H2,15,19)
InChIKeyHFADEHQRDCHHPO-UHFFFAOYSA-N
XLogP1.23
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(2,3-difluorophenyl)methylamino]cyclohexane-1-carboxamide
CID 55149645
4-[(2-chloro-3-fluorophenyl)methylamino]cyclohexane-1-carboxamide
CID 112651890
4-(1,2,3,4-tetrahydroquinolin-8-ylmethylamino)cyclohexane-1-carboxamide
CID 80649920
4-[(2,4-dichlorophenyl)methylamino]cyclohexane-1-carboxamide
CID 43433251
4-[(2-hydroxy-3-methoxyphenyl)methylamino]cyclohexane-1-carboxylic acid
CID 65054526
4-(pyridin-2-ylmethylamino)cyclohexane-1-carboxamide
CID 43433255
3-[[(4-carbamoylcyclohexyl)amino]methyl]-4-fluorobenzoic acid
CID 107452622
1-[2-[(cyclopropylamino)methyl]phenyl]piperidine-3-carboxamide
CID 43280219
cyclopropyl-[4-[(2-hydroxyphenyl)methylamino]piperidin-1-yl]methanone
CID 43747864
4-[(2-chloro-5-nitrophenyl)methylamino]cyclohexane-1-carboxamide
CID 43748824
2-[4-[(3-fluoro-2-hydroxyphenyl)methylamino]piperidin-1-yl]acetamide
CID 115951528
4-[(3-propan-2-yloxyphenyl)methylamino]cyclohexane-1-carboxamide
CID 61212060

Frequently Asked Questions

What is the IUPAC name of 4-[(2,3-dihydroxyphenyl)methylamino]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(2,3-dihydroxyphenyl)methylamino]cyclohexane-1-carboxamide (CID 61317470) is 4-[(2,3-dihydroxyphenyl)methylamino]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2,3-dihydroxyphenyl)methylamino]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2,3-dihydroxyphenyl)methylamino]cyclohexane-1-carboxamide is NC(=O)C1CCC(NCc2cccc(O)c2O)CC1.
What is the InChIKey of 4-[(2,3-dihydroxyphenyl)methylamino]cyclohexane-1-carboxamide?
The InChIKey is HFADEHQRDCHHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c15-14(19)9-4-6-11(7-5-9)16-8-10-2-1-3-12(17)13(10)18/h1-3,9,11,16-18H,4-8H2,(H2,15,19).
What are the key properties of 4-[(2,3-dihydroxyphenyl)methylamino]cyclohexane-1-carboxamide?
4-[(2,3-dihydroxyphenyl)methylamino]cyclohexane-1-carboxamide has a molecular weight of 264.32 g/mol, XLogP of 1.23, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,3-dihydroxyphenyl)methylamino]cyclohexane-1-carboxamide is sourced from PubChem (CID 61317470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).