ethyl 4-[4-[[(1S,2S)-2-aminocyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate

C20H38N4O2 — CID 44541147

IUPACethyl 4-[4-[[(1S,2S)-2-aminocyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C)(N2CCC(N[C@H]3CCCC[C@@H]3N)CC2)CC1
InChIInChI=1S/C20H38N4O2/c1-3-26-19(25)23-14-10-20(2,11-15-23)24-12-8-16(9-13-24)22-18-7-5-4-6-17(18)21/h16-18,22H,3-15,21H2,1-2H3/t17-,18-/m0/s1
InChIKeyKPVQSGDOQBFPQP-ROUUACIJSA-N
MW366.55 g/mol
LogP2.32
Rot. Bonds4

About ethyl 4-[4-[[(1S,2S)-2-aminocyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate

ethyl 4-[4-[[(1S,2S)-2-aminocyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate (PubChem CID 44541147) has the molecular formula C20H38N4O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is ethyl 4-[4-[[(1S,2S)-2-aminocyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[(1S,2S)-2-aminocyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
PubChem CID44541147
Molecular FormulaC20H38N4O2
Molecular Weight366.55 g/mol
Exact Mass366.30
IUPAC Nameethyl 4-[4-[[(1S,2S)-2-aminocyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C)(N2CCC(N[C@H]3CCCC[C@@H]3N)CC2)CC1
InChIInChI=1S/C20H38N4O2/c1-3-26-19(25)23-14-10-20(2,11-15-23)24-12-8-16(9-13-24)22-18-7-5-4-6-17(18)21/h16-18,22H,3-15,21H2,1-2H3/t17-,18-/m0/s1
InChIKeyKPVQSGDOQBFPQP-ROUUACIJSA-N
XLogP2.32
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[(1S,2S)-2-aminocyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-[[(1S,2S)-2-aminocyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate (CID 44541147) is ethyl 4-[4-[[(1S,2S)-2-aminocyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[(1S,2S)-2-aminocyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[[(1S,2S)-2-aminocyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate is CCOC(=O)N1CCC(C)(N2CCC(N[C@H]3CCCC[C@@H]3N)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[[(1S,2S)-2-aminocyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
The InChIKey is KPVQSGDOQBFPQP-ROUUACIJSA-N. The full InChI is InChI=1S/C20H38N4O2/c1-3-26-19(25)23-14-10-20(2,11-15-23)24-12-8-16(9-13-24)22-18-7-5-4-6-17(18)21/h16-18,22H,3-15,21H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of ethyl 4-[4-[[(1S,2S)-2-aminocyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate?
ethyl 4-[4-[[(1S,2S)-2-aminocyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate has a molecular weight of 366.55 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[(1S,2S)-2-aminocyclohexyl]amino]piperidin-1-yl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 44541147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).