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

C21H31N3O3 — CID 19391458

IUPACmethyl 4-[[4-[4-(aminomethyl)phenyl]piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)N2CCC(c3ccc(CN)cc3)CC2)CC1
InChIInChI=1S/C21H31N3O3/c1-27-20(25)18-6-8-19(9-7-18)23-21(26)24-12-10-17(11-13-24)16-4-2-15(14-22)3-5-16/h2-5,17-19H,6-14,22H2,1H3,(H,23,26)
InChIKeyWNJGRZWBOAUULC-UHFFFAOYSA-N
MW373.50 g/mol
LogP2.77
Rot. Bonds4

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

methyl 4-[[4-[4-(aminomethyl)phenyl]piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate (PubChem CID 19391458) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is methyl 4-[[4-[4-(aminomethyl)phenyl]piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[4-(aminomethyl)phenyl]piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate
PubChem CID19391458
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Namemethyl 4-[[4-[4-(aminomethyl)phenyl]piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)N2CCC(c3ccc(CN)cc3)CC2)CC1
InChIInChI=1S/C21H31N3O3/c1-27-20(25)18-6-8-19(9-7-18)23-21(26)24-12-10-17(11-13-24)16-4-2-15(14-22)3-5-16/h2-5,17-19H,6-14,22H2,1H3,(H,23,26)
InChIKeyWNJGRZWBOAUULC-UHFFFAOYSA-N
XLogP2.77
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[4-(4-carbamimidoylphenyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 19391434
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
4-[[3-(4-ethylphenyl)pyrrolidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 122024709
methyl 4-[[2-[1-[4-(aminomethyl)phenyl]piperidin-4-yl]acetyl]amino]cyclohexane-1-carboxylate
CID 139645833
methyl 1-(cyclohexylcarbamoyl)piperidine-4-carboxylate
CID 894690
3-[(4-methoxycarbonylpiperidine-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 66032207
N-(4-hydroxycyclohexyl)-3-(4-methoxyphenyl)pyrrolidine-1-carboxamide
CID 110913057
ethyl 4-[[4-(aminomethyl)benzoyl]amino]cyclohexane-1-carboxylate;hydrochloride
CID 119297435
methyl 4-[(4-piperidin-4-ylbenzoyl)amino]cyclohexane-1-carboxylate
CID 67844920
methyl 4-[[4-(5,6,7,8-tetrahydro-4H-[1,3]thiazolo[4,5-d]azepin-2-yl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate
CID 19969930
methyl 1-[[4-(aminomethyl)phenyl]methyl]piperidine-3-carboxylate
CID 115533762

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[4-(aminomethyl)phenyl]piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[4-[4-(aminomethyl)phenyl]piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate (CID 19391458) is methyl 4-[[4-[4-(aminomethyl)phenyl]piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-[4-(aminomethyl)phenyl]piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[4-[4-(aminomethyl)phenyl]piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate is COC(=O)C1CCC(NC(=O)N2CCC(c3ccc(CN)cc3)CC2)CC1.
What is the InChIKey of methyl 4-[[4-[4-(aminomethyl)phenyl]piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate?
The InChIKey is WNJGRZWBOAUULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-27-20(25)18-6-8-19(9-7-18)23-21(26)24-12-10-17(11-13-24)16-4-2-15(14-22)3-5-16/h2-5,17-19H,6-14,22H2,1H3,(H,23,26).
What are the key properties of methyl 4-[[4-[4-(aminomethyl)phenyl]piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate?
methyl 4-[[4-[4-(aminomethyl)phenyl]piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate has a molecular weight of 373.50 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[4-(aminomethyl)phenyl]piperidine-1-carbonyl]amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 19391458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).