methyl 4-[[1-[4-(aminomethyl)phenyl]piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate

C21H31N3O3 — CID 19391688

IUPACmethyl 4-[[1-[4-(aminomethyl)phenyl]piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)C2CCN(c3ccc(CN)cc3)CC2)CC1
InChIInChI=1S/C21H31N3O3/c1-27-21(26)17-4-6-18(7-5-17)23-20(25)16-10-12-24(13-11-16)19-8-2-15(14-22)3-9-19/h2-3,8-9,16-18H,4-7,10-14,22H2,1H3,(H,23,25)
InChIKeySNCNKVPNCUBBTH-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.21
Rot. Bonds5

About methyl 4-[[1-[4-(aminomethyl)phenyl]piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate

methyl 4-[[1-[4-(aminomethyl)phenyl]piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 19391688) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is methyl 4-[[1-[4-(aminomethyl)phenyl]piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-[4-(aminomethyl)phenyl]piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID19391688
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Namemethyl 4-[[1-[4-(aminomethyl)phenyl]piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)C2CCN(c3ccc(CN)cc3)CC2)CC1
InChIInChI=1S/C21H31N3O3/c1-27-21(26)17-4-6-18(7-5-17)23-20(25)16-10-12-24(13-11-16)19-8-2-15(14-22)3-9-19/h2-3,8-9,16-18H,4-7,10-14,22H2,1H3,(H,23,25)
InChIKeySNCNKVPNCUBBTH-UHFFFAOYSA-N
XLogP2.21
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.21
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-[[2-[1-[4-(aminomethyl)phenyl]piperidin-4-yl]acetyl]amino]cyclohexane-1-carboxylate
CID 139645833
methyl 4-[[1-(4-cyanophenyl)piperidin-4-yl]carbamoyl]cyclohexane-1-carboxylate
CID 19391665
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
methyl 4-(cyclopropanecarbonylamino)cyclohexane-1-carboxylate
CID 115617179
methyl 1-(4-sulfamoylphenyl)piperidine-4-carboxylate
CID 62005683
ethane;methyl 1-(3,4-difluorophenyl)piperidine-4-carboxylate
CID 144968521
[4-(4-methoxypiperidin-1-yl)phenyl]methanamine;dihydrochloride
CID 166607182
N-[1-[3-(aminomethyl)phenyl]piperidin-4-yl]acetamide
CID 102814279
methyl 1-(4-isocyanatophenyl)piperidine-4-carboxylate
CID 169355180
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[4-(aminomethyl)phenyl]piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[1-[4-(aminomethyl)phenyl]piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate (CID 19391688) is methyl 4-[[1-[4-(aminomethyl)phenyl]piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[1-[4-(aminomethyl)phenyl]piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[1-[4-(aminomethyl)phenyl]piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)C2CCN(c3ccc(CN)cc3)CC2)CC1.
What is the InChIKey of methyl 4-[[1-[4-(aminomethyl)phenyl]piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is SNCNKVPNCUBBTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-27-21(26)17-4-6-18(7-5-17)23-20(25)16-10-12-24(13-11-16)19-8-2-15(14-22)3-9-19/h2-3,8-9,16-18H,4-7,10-14,22H2,1H3,(H,23,25).
What are the key properties of methyl 4-[[1-[4-(aminomethyl)phenyl]piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[1-[4-(aminomethyl)phenyl]piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 373.50 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[4-(aminomethyl)phenyl]piperidine-4-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 19391688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).