methyl 4-[[2-[1-[4-(aminomethyl)phenyl]piperidin-4-yl]acetyl]amino]cyclohexane-1-carboxylate

C22H33N3O3 — CID 139645833

IUPACmethyl 4-[[2-[1-[4-(aminomethyl)phenyl]piperidin-4-yl]acetyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)CC2CCN(c3ccc(CN)cc3)CC2)CC1
InChIInChI=1S/C22H33N3O3/c1-28-22(27)18-4-6-19(7-5-18)24-21(26)14-16-10-12-25(13-11-16)20-8-2-17(15-23)3-9-20/h2-3,8-9,16,18-19H,4-7,10-15,23H2,1H3,(H,24,26)
InChIKeyBBGUPJNBXADRJO-UHFFFAOYSA-N
MW387.52 g/mol
LogP2.60
Rot. Bonds6

About methyl 4-[[2-[1-[4-(aminomethyl)phenyl]piperidin-4-yl]acetyl]amino]cyclohexane-1-carboxylate

methyl 4-[[2-[1-[4-(aminomethyl)phenyl]piperidin-4-yl]acetyl]amino]cyclohexane-1-carboxylate (PubChem CID 139645833) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is methyl 4-[[2-[1-[4-(aminomethyl)phenyl]piperidin-4-yl]acetyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-[4-(aminomethyl)phenyl]piperidin-4-yl]acetyl]amino]cyclohexane-1-carboxylate
PubChem CID139645833
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Namemethyl 4-[[2-[1-[4-(aminomethyl)phenyl]piperidin-4-yl]acetyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)CC2CCN(c3ccc(CN)cc3)CC2)CC1
InChIInChI=1S/C22H33N3O3/c1-28-22(27)18-4-6-19(7-5-18)24-21(26)14-16-10-12-25(13-11-16)20-8-2-17(15-23)3-9-20/h2-3,8-9,16,18-19H,4-7,10-15,23H2,1H3,(H,24,26)
InChIKeyBBGUPJNBXADRJO-UHFFFAOYSA-N
XLogP2.60
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[[1-[4-(aminomethyl)phenyl]piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate
CID 19391688
propan-2-yl 4-[[4-[4-(aminomethyl)phenyl]piperazine-1-carbonyl]amino]cyclohexane-1-carboxylate;dihydrochloride
CID 19391271
methyl 4-[[4-[4-(aminomethyl)phenyl]piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 19391458
2-[1-(4-methylsulfonylphenyl)piperidin-4-yl]-N-(oxan-4-yl)acetamide
CID 165432011
methyl 4-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]cyclohexane-1-carboxylate
CID 19391665
methyl 4-[[2-(3-fluorophenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 115617162
methyl 1-(4-sulfamoylphenyl)piperidine-4-carboxylate
CID 62005683
[4-(4-methoxypiperidin-1-yl)phenyl]methanamine;dihydrochloride
CID 166607182
N-[1-[3-(aminomethyl)phenyl]piperidin-4-yl]acetamide
CID 102814279
ethyl 4-[[4-(aminomethyl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 119297435
tert-butyl N-[1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 44607634
tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 34178229

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-[4-(aminomethyl)phenyl]piperidin-4-yl]acetyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[2-[1-[4-(aminomethyl)phenyl]piperidin-4-yl]acetyl]amino]cyclohexane-1-carboxylate (CID 139645833) is methyl 4-[[2-[1-[4-(aminomethyl)phenyl]piperidin-4-yl]acetyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[2-[1-[4-(aminomethyl)phenyl]piperidin-4-yl]acetyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[2-[1-[4-(aminomethyl)phenyl]piperidin-4-yl]acetyl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)CC2CCN(c3ccc(CN)cc3)CC2)CC1.
What is the InChIKey of methyl 4-[[2-[1-[4-(aminomethyl)phenyl]piperidin-4-yl]acetyl]amino]cyclohexane-1-carboxylate?
The InChIKey is BBGUPJNBXADRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-28-22(27)18-4-6-19(7-5-18)24-21(26)14-16-10-12-25(13-11-16)20-8-2-17(15-23)3-9-20/h2-3,8-9,16,18-19H,4-7,10-15,23H2,1H3,(H,24,26).
What are the key properties of methyl 4-[[2-[1-[4-(aminomethyl)phenyl]piperidin-4-yl]acetyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[2-[1-[4-(aminomethyl)phenyl]piperidin-4-yl]acetyl]amino]cyclohexane-1-carboxylate has a molecular weight of 387.52 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-[4-(aminomethyl)phenyl]piperidin-4-yl]acetyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 139645833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).