methyl 4-(cyclohexylamino)-1-propylazepane-4-carboxylate

C17H32N2O2 — CID 65075656

IUPACmethyl 4-(cyclohexylamino)-1-propylazepane-4-carboxylate
SMILESCCCN1CCCC(NC2CCCCC2)(C(=O)OC)CC1
InChIInChI=1S/C17H32N2O2/c1-3-12-19-13-7-10-17(11-14-19,16(20)21-2)18-15-8-5-4-6-9-15/h15,18H,3-14H2,1-2H3
InChIKeyYLBSMQGHJMRFSL-UHFFFAOYSA-N
MW296.45 g/mol
LogP2.72
Rot. Bonds5

About methyl 4-(cyclohexylamino)-1-propylazepane-4-carboxylate

methyl 4-(cyclohexylamino)-1-propylazepane-4-carboxylate (PubChem CID 65075656) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is methyl 4-(cyclohexylamino)-1-propylazepane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-(cyclohexylamino)-1-propylazepane-4-carboxylate
PubChem CID65075656
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Namemethyl 4-(cyclohexylamino)-1-propylazepane-4-carboxylate
SMILESCCCN1CCCC(NC2CCCCC2)(C(=O)OC)CC1
InChIInChI=1S/C17H32N2O2/c1-3-12-19-13-7-10-17(11-14-19,16(20)21-2)18-15-8-5-4-6-9-15/h15,18H,3-14H2,1-2H3
InChIKeyYLBSMQGHJMRFSL-UHFFFAOYSA-N
XLogP2.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(cyclohexylamino)-1-ethylazepane-4-carboxylate
CID 65075658
methyl 1-(cyclohexylamino)cyclohexane-1-carboxylate
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CID 62976040
methyl 4-(methylamino)-1-propylpiperidine-4-carboxylate
CID 60787071
methyl 4-(cyclohexylamino)-1-propan-2-ylpiperidine-4-carboxylate
CID 60999032
methyl 4-(cyclopropylmethylamino)-1-propylpiperidine-4-carboxylate
CID 54894020
4-(cyclopropylamino)-1-propylpiperidine-4-carboxamide
CID 60796952
methyl 1-(cyclopropylamino)cyclopentane-1-carboxylate
CID 60796416
ethyl 1-(cyclopentylamino)cyclooctane-1-carboxylate
CID 54892627
methyl 4-(cycloheptylamino)oxepane-4-carboxylate
CID 65079295
4-(cyclopentylamino)-1-ethylpiperidine-4-carboxylic acid
CID 54894276
ethyl 1-(cyclopentylamino)cyclobutane-1-carboxylate
CID 62389815

Frequently Asked Questions

What is the IUPAC name of methyl 4-(cyclohexylamino)-1-propylazepane-4-carboxylate?
The IUPAC name of methyl 4-(cyclohexylamino)-1-propylazepane-4-carboxylate (CID 65075656) is methyl 4-(cyclohexylamino)-1-propylazepane-4-carboxylate.
What is the SMILES notation for methyl 4-(cyclohexylamino)-1-propylazepane-4-carboxylate?
The canonical SMILES for methyl 4-(cyclohexylamino)-1-propylazepane-4-carboxylate is CCCN1CCCC(NC2CCCCC2)(C(=O)OC)CC1.
What is the InChIKey of methyl 4-(cyclohexylamino)-1-propylazepane-4-carboxylate?
The InChIKey is YLBSMQGHJMRFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-3-12-19-13-7-10-17(11-14-19,16(20)21-2)18-15-8-5-4-6-9-15/h15,18H,3-14H2,1-2H3.
What are the key properties of methyl 4-(cyclohexylamino)-1-propylazepane-4-carboxylate?
methyl 4-(cyclohexylamino)-1-propylazepane-4-carboxylate has a molecular weight of 296.45 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(cyclohexylamino)-1-propylazepane-4-carboxylate is sourced from PubChem (CID 65075656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).