ethyl 3-[butyl(cyclopropyl)amino]-1-(methylamino)cyclohexane-1-carboxylate

C17H32N2O2 — CID 79627138

IUPACethyl 3-[butyl(cyclopropyl)amino]-1-(methylamino)cyclohexane-1-carboxylate
SMILESCCCCN(C1CC1)C1CCCC(NC)(C(=O)OCC)C1
InChIInChI=1S/C17H32N2O2/c1-4-6-12-19(14-9-10-14)15-8-7-11-17(13-15,18-3)16(20)21-5-2/h14-15,18H,4-13H2,1-3H3
InChIKeyVASCBLQTDHPOIA-UHFFFAOYSA-N
MW296.45 g/mol
LogP2.71
Rot. Bonds8

About ethyl 3-[butyl(cyclopropyl)amino]-1-(methylamino)cyclohexane-1-carboxylate

ethyl 3-[butyl(cyclopropyl)amino]-1-(methylamino)cyclohexane-1-carboxylate (PubChem CID 79627138) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is ethyl 3-[butyl(cyclopropyl)amino]-1-(methylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[butyl(cyclopropyl)amino]-1-(methylamino)cyclohexane-1-carboxylate
PubChem CID79627138
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Nameethyl 3-[butyl(cyclopropyl)amino]-1-(methylamino)cyclohexane-1-carboxylate
SMILESCCCCN(C1CC1)C1CCCC(NC)(C(=O)OCC)C1
InChIInChI=1S/C17H32N2O2/c1-4-6-12-19(14-9-10-14)15-8-7-11-17(13-15,18-3)16(20)21-5-2/h14-15,18H,4-13H2,1-3H3
InChIKeyVASCBLQTDHPOIA-UHFFFAOYSA-N
XLogP2.71
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[butyl(cyclopropyl)amino]-1-(methylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-[butyl(cyclopropyl)amino]-1-(methylamino)cyclohexane-1-carboxylate (CID 79627138) is ethyl 3-[butyl(cyclopropyl)amino]-1-(methylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-[butyl(cyclopropyl)amino]-1-(methylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-[butyl(cyclopropyl)amino]-1-(methylamino)cyclohexane-1-carboxylate is CCCCN(C1CC1)C1CCCC(NC)(C(=O)OCC)C1.
What is the InChIKey of ethyl 3-[butyl(cyclopropyl)amino]-1-(methylamino)cyclohexane-1-carboxylate?
The InChIKey is VASCBLQTDHPOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-4-6-12-19(14-9-10-14)15-8-7-11-17(13-15,18-3)16(20)21-5-2/h14-15,18H,4-13H2,1-3H3.
What are the key properties of ethyl 3-[butyl(cyclopropyl)amino]-1-(methylamino)cyclohexane-1-carboxylate?
ethyl 3-[butyl(cyclopropyl)amino]-1-(methylamino)cyclohexane-1-carboxylate has a molecular weight of 296.45 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[butyl(cyclopropyl)amino]-1-(methylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 79627138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).