methyl 2-[2-(4-chlorophenyl)ethylamino]cycloheptene-1-carboxylate

C17H22ClNO2 — CID 71499749

IUPACmethyl 2-[2-(4-chlorophenyl)ethylamino]cycloheptene-1-carboxylate
SMILESCOC(=O)C1=C(NCCc2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C17H22ClNO2/c1-21-17(20)15-5-3-2-4-6-16(15)19-12-11-13-7-9-14(18)10-8-13/h7-10,19H,2-6,11-12H2,1H3
InChIKeyQXLUCBKGNLLEGP-UHFFFAOYSA-N
MW307.82 g/mol
LogP3.86
Rot. Bonds5

About methyl 2-[2-(4-chlorophenyl)ethylamino]cycloheptene-1-carboxylate

methyl 2-[2-(4-chlorophenyl)ethylamino]cycloheptene-1-carboxylate (PubChem CID 71499749) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is methyl 2-[2-(4-chlorophenyl)ethylamino]cycloheptene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-chlorophenyl)ethylamino]cycloheptene-1-carboxylate
PubChem CID71499749
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Namemethyl 2-[2-(4-chlorophenyl)ethylamino]cycloheptene-1-carboxylate
SMILESCOC(=O)C1=C(NCCc2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C17H22ClNO2/c1-21-17(20)15-5-3-2-4-6-16(15)19-12-11-13-7-9-14(18)10-8-13/h7-10,19H,2-6,11-12H2,1H3
InChIKeyQXLUCBKGNLLEGP-UHFFFAOYSA-N
XLogP3.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Dimethyl 4-(4-chlorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 726133
Methyl butanoate;methyl 4-(2-chlorophenyl)-6-methyl-1,2,3,4-tetrahydropyridine-5-carboxylate
CID 44318523
Ethyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 90656512
Methyl 3-(4-chlorophenyl)-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylate
CID 44434538
3-(butylamino)-4-(3-chlorophenyl)-2H-furan-5-one
CID 53323011
Prop-2-enyl 6-(4-chlorophenyl)-2-methyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 90656521
methyl (Z)-3-(benzylamino)-2-[(4-chlorophenyl)-(methoxycarbonylamino)methyl]but-2-enoate
CID 16759037
3-[(4-Chlorophenyl)methyl]-4-(2,2-difluoroethylamino)-1-oxaspiro[4.5]dec-3-en-2-one
CID 138977281
Methyl 2-(2-phenylethylamino)cyclohexene-1-carboxylate
CID 21597038
Methyl 4-(4-chloro-2-fluorophenyl)-5-isocyano-6-methyl-2-(5,5,5-trifluoropentyl)-1,4-dihydropyridine-3-carboxylate
CID 57992534
ethyl (E)-3-[[1-(4-chlorophenyl)-3-methoxy-3-oxopropyl]amino]-4,4,4-trifluorobut-2-enoate
CID 59487400
Methyl 6-[(4-chlorophenyl)methyl]-4-(4-fluoro-2-iodophenyl)-2,5-dimethyl-1,4-dihydropyridine-3-carboxylate
CID 70323526

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-chlorophenyl)ethylamino]cycloheptene-1-carboxylate?
The IUPAC name of methyl 2-[2-(4-chlorophenyl)ethylamino]cycloheptene-1-carboxylate (CID 71499749) is methyl 2-[2-(4-chlorophenyl)ethylamino]cycloheptene-1-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-chlorophenyl)ethylamino]cycloheptene-1-carboxylate?
The canonical SMILES for methyl 2-[2-(4-chlorophenyl)ethylamino]cycloheptene-1-carboxylate is COC(=O)C1=C(NCCc2ccc(Cl)cc2)CCCCC1.
What is the InChIKey of methyl 2-[2-(4-chlorophenyl)ethylamino]cycloheptene-1-carboxylate?
The InChIKey is QXLUCBKGNLLEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-21-17(20)15-5-3-2-4-6-16(15)19-12-11-13-7-9-14(18)10-8-13/h7-10,19H,2-6,11-12H2,1H3.
What are the key properties of methyl 2-[2-(4-chlorophenyl)ethylamino]cycloheptene-1-carboxylate?
methyl 2-[2-(4-chlorophenyl)ethylamino]cycloheptene-1-carboxylate has a molecular weight of 307.82 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-chlorophenyl)ethylamino]cycloheptene-1-carboxylate is sourced from PubChem (CID 71499749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).