but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-methoxy-N-methylpentan-1-amine

C21H30ClNO5 — CID 67945513

IUPACbut-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-methoxy-N-methylpentan-1-amine
SMILESCNC(CCCCOC)C1(c2ccc(Cl)cc2)CCC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H26ClNO.C4H4O4/c1-19-16(6-3-4-13-20-2)17(11-5-12-17)14-7-9-15(18)10-8-14;5-3(6)1-2-4(7)8/h7-10,16,19H,3-6,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyBHGDVLVZQZOGTN-UHFFFAOYSA-N
MW411.93 g/mol
LogP3.88
Rot. Bonds10

About but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-methoxy-N-methylpentan-1-amine

but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-methoxy-N-methylpentan-1-amine (PubChem CID 67945513) has the molecular formula C21H30ClNO5 and a molecular weight of 411.93 g/mol. Its IUPAC name is but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-methoxy-N-methylpentan-1-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-methoxy-N-methylpentan-1-amine
PubChem CID67945513
Molecular FormulaC21H30ClNO5
Molecular Weight411.93 g/mol
Exact Mass411.18
IUPAC Namebut-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-methoxy-N-methylpentan-1-amine
SMILESCNC(CCCCOC)C1(c2ccc(Cl)cc2)CCC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H26ClNO.C4H4O4/c1-19-16(6-3-4-13-20-2)17(11-5-12-17)14-7-9-15(18)10-8-14;5-3(6)1-2-4(7)8/h7-10,16,19H,3-6,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyBHGDVLVZQZOGTN-UHFFFAOYSA-N
XLogP3.88
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Sibutramine maleate
CID 44128414
(E)-but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine
CID 11176916
1-[1-(4-chlorophenyl)cyclobutyl]-5-ethoxy-N-methylpentan-1-amine
CID 19823622
5-[1-(4-Chlorophenyl)cyclobutyl]-5-dimethylaminopentyl acetate
CID 19823638
1-[1-(4-chlorophenyl)cyclobutyl]-5-methoxy-N-methylpentan-1-amine
CID 19823720
4-[4-[1-(4-Chlorophenyl)cyclobutyl]-4-(dimethylamino)-2-methylbutan-2-yl]oxy-4-oxobut-2-enoic acid
CID 54382694
4-[1-[1-(4-Chlorophenyl)cyclobutyl]-1-(dimethylamino)-3-ethylpentan-3-yl]oxy-4-oxobut-2-enoic acid
CID 54463553
5-amino-5-[1-(4-chlorophenyl)cyclobutyl]pentan-1-ol;(Z)-but-2-enedioic acid
CID 67945499
5-Amino-5-[1-(4-chlorophenyl)cyclobutyl]pentan-1-ol;but-2-enedioic acid
CID 67945503
N-methyl-1-[1-(4-chlorophenyl)cyclobutyl]-5-methoxypentylamine maleate
CID 67945511
1-amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-ol;(Z)-but-2-enedioic acid
CID 67945526
1-Amino-1-[1-(4-chlorophenyl)cyclobutyl]-3-methylpentan-3-ol;but-2-enedioic acid
CID 67945530

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-methoxy-N-methylpentan-1-amine?
The IUPAC name of but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-methoxy-N-methylpentan-1-amine (CID 67945513) is but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-methoxy-N-methylpentan-1-amine.
What is the SMILES notation for but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-methoxy-N-methylpentan-1-amine?
The canonical SMILES for but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-methoxy-N-methylpentan-1-amine is CNC(CCCCOC)C1(c2ccc(Cl)cc2)CCC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-methoxy-N-methylpentan-1-amine?
The InChIKey is BHGDVLVZQZOGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO.C4H4O4/c1-19-16(6-3-4-13-20-2)17(11-5-12-17)14-7-9-15(18)10-8-14;5-3(6)1-2-4(7)8/h7-10,16,19H,3-6,11-13H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-methoxy-N-methylpentan-1-amine?
but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-methoxy-N-methylpentan-1-amine has a molecular weight of 411.93 g/mol, XLogP of 3.88, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;1-[1-(4-chlorophenyl)cyclobutyl]-5-methoxy-N-methylpentan-1-amine is sourced from PubChem (CID 67945513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).