ethyl 4-(benzylamino)-1-methylazepane-4-carboxylate

C17H26N2O2 — CID 65074800

IUPACethyl 4-(benzylamino)-1-methylazepane-4-carboxylate
SMILESCCOC(=O)C1(NCc2ccccc2)CCCN(C)CC1
InChIInChI=1S/C17H26N2O2/c1-3-21-16(20)17(10-7-12-19(2)13-11-17)18-14-15-8-5-4-6-9-15/h4-6,8-9,18H,3,7,10-14H2,1-2H3
InChIKeyFRFPIOFREWBOEE-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.19
Rot. Bonds5

About ethyl 4-(benzylamino)-1-methylazepane-4-carboxylate

ethyl 4-(benzylamino)-1-methylazepane-4-carboxylate (PubChem CID 65074800) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is ethyl 4-(benzylamino)-1-methylazepane-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzylamino)-1-methylazepane-4-carboxylate
PubChem CID65074800
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nameethyl 4-(benzylamino)-1-methylazepane-4-carboxylate
SMILESCCOC(=O)C1(NCc2ccccc2)CCCN(C)CC1
InChIInChI=1S/C17H26N2O2/c1-3-21-16(20)17(10-7-12-19(2)13-11-17)18-14-15-8-5-4-6-9-15/h4-6,8-9,18H,3,7,10-14H2,1-2H3
InChIKeyFRFPIOFREWBOEE-UHFFFAOYSA-N
XLogP2.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(benzylamino)cyclooctane-1-carboxylate
CID 63524439
4-(benzylamino)-1-methylazepane-4-carboxamide
CID 65075475
ethyl 1-methyl-4-(prop-2-enylamino)azepane-4-carboxylate
CID 65075484
ethyl 1-(2-phenylethylamino)cyclopentane-1-carboxylate
CID 152760490
methyl 4-(benzylamino)-1-propylpiperidine-4-carboxylate
CID 60992679
ethyl 4-(4-fluoroanilino)-1-methylazepane-4-carboxylate
CID 65075163
ethyl 4-(methylamino)-1-(2-phenylethyl)piperidine-4-carboxylate
CID 60791020
ethyl 1-(benzylamino)-3-ethylcyclopentane-1-carboxylate
CID 64513801
ethyl 4-(benzylamino)bicyclo[2.2.2]oct-2-ene-1-carboxylate
CID 46831041
4-(benzylamino)-1-propan-2-ylazepane-4-carboxamide
CID 65075738
4-(benzylamino)-1-propan-2-ylazepane-4-carboxylic acid
CID 65075754
ethyl 1-benzyl-3-(propylamino)pyrrolidine-3-carboxylate
CID 60796783

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzylamino)-1-methylazepane-4-carboxylate?
The IUPAC name of ethyl 4-(benzylamino)-1-methylazepane-4-carboxylate (CID 65074800) is ethyl 4-(benzylamino)-1-methylazepane-4-carboxylate.
What is the SMILES notation for ethyl 4-(benzylamino)-1-methylazepane-4-carboxylate?
The canonical SMILES for ethyl 4-(benzylamino)-1-methylazepane-4-carboxylate is CCOC(=O)C1(NCc2ccccc2)CCCN(C)CC1.
What is the InChIKey of ethyl 4-(benzylamino)-1-methylazepane-4-carboxylate?
The InChIKey is FRFPIOFREWBOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-3-21-16(20)17(10-7-12-19(2)13-11-17)18-14-15-8-5-4-6-9-15/h4-6,8-9,18H,3,7,10-14H2,1-2H3.
What are the key properties of ethyl 4-(benzylamino)-1-methylazepane-4-carboxylate?
ethyl 4-(benzylamino)-1-methylazepane-4-carboxylate has a molecular weight of 290.41 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzylamino)-1-methylazepane-4-carboxylate is sourced from PubChem (CID 65074800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).