ethyl 4-[[N'-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate

C19H37N5O2 — CID 111077169

IUPACethyl 4-[[N'-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC2(N(C)C)CCCC(C)C2)CC1
InChIInChI=1S/C19H37N5O2/c1-5-26-18(25)24-11-8-16(9-12-24)22-17(20)21-14-19(23(3)4)10-6-7-15(2)13-19/h15-16H,5-14H2,1-4H3,(H3,20,21,22)
InChIKeyVAVSCFIVBDVSRY-UHFFFAOYSA-N
MW367.54 g/mol
LogP2.02
Rot. Bonds5

About ethyl 4-[[N'-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111077169) has the molecular formula C19H37N5O2 and a molecular weight of 367.54 g/mol. Its IUPAC name is ethyl 4-[[N'-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111077169
Molecular FormulaC19H37N5O2
Molecular Weight367.54 g/mol
Exact Mass367.29
IUPAC Nameethyl 4-[[N'-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CC2(N(C)C)CCCC(C)C2)CC1
InChIInChI=1S/C19H37N5O2/c1-5-26-18(25)24-11-8-16(9-12-24)22-17(20)21-14-19(23(3)4)10-6-7-15(2)13-19/h15-16H,5-14H2,1-4H3,(H3,20,21,22)
InChIKeyVAVSCFIVBDVSRY-UHFFFAOYSA-N
XLogP2.02
TPSA83.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.54
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[N'-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111821073
ethyl 4-[[N'-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111722177
ethyl 4-[[N'-[(1-benzylcyclopentyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 110004826
ethyl 4-[[N'-[(1-methylpiperidin-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111802010
ethyl 4-[[N'-[(1-phenylsulfanylcyclopropyl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111810218
tert-butyl 4-[[[amino-[(1-ethoxycarbonylpiperidin-4-yl)amino]methylidene]amino]methyl]-4-methylpiperidine-1-carboxylate;hydroiodide
CID 110032117
ethyl 4-[[N'-(2-methylpropyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 110912111
ethyl 4-[[N'-[3-(3,5-dimethylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111057543
ethyl 4-[[N'-[3-(2-methylpiperidin-1-yl)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111032942
ethyl 4-[[N'-[2-(diethylamino)propyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111055369
1-carbamimidoyl-2-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]guanidine
CID 176546913
ethyl 4-[[N'-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111071044

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111077169) is ethyl 4-[[N'-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CC2(N(C)C)CCCC(C)C2)CC1.
What is the InChIKey of ethyl 4-[[N'-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is VAVSCFIVBDVSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O2/c1-5-26-18(25)24-11-8-16(9-12-24)22-17(20)21-14-19(23(3)4)10-6-7-15(2)13-19/h15-16H,5-14H2,1-4H3,(H3,20,21,22).
What are the key properties of ethyl 4-[[N'-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 367.54 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[[1-(dimethylamino)-3-methylcyclohexyl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111077169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).