propan-2-yl N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]carbamate

C21H32Cl2N2O2 — CID 56596298

IUPACpropan-2-yl N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]carbamate
SMILESCC(C)CC(NCCNC(=O)OC(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C21H32Cl2N2O2/c1-14(2)12-19(24-10-11-25-20(26)27-15(3)4)21(8-5-9-21)16-6-7-17(22)18(23)13-16/h6-7,13-15,19,24H,5,8-12H2,1-4H3,(H,25,26)
InChIKeyFZDMAHSCHVOSLM-UHFFFAOYSA-N
MW415.41 g/mol
LogP5.55
Rot. Bonds9

About propan-2-yl N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]carbamate

propan-2-yl N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]carbamate (PubChem CID 56596298) has the molecular formula C21H32Cl2N2O2 and a molecular weight of 415.41 g/mol. Its IUPAC name is propan-2-yl N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]carbamate
PubChem CID56596298
Molecular FormulaC21H32Cl2N2O2
Molecular Weight415.41 g/mol
Exact Mass414.18
IUPAC Namepropan-2-yl N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]carbamate
SMILESCC(C)CC(NCCNC(=O)OC(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C21H32Cl2N2O2/c1-14(2)12-19(24-10-11-25-20(26)27-15(3)4)21(8-5-9-21)16-6-7-17(22)18(23)13-16/h6-7,13-15,19,24H,5,8-12H2,1-4H3,(H,25,26)
InChIKeyFZDMAHSCHVOSLM-UHFFFAOYSA-N
XLogP5.55
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.41
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate
CID 56596195
4-[[(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]butanamide
CID 56596390
1-[1-(3,4-dichlorophenyl)cyclohexyl]-N,3-dimethylbutan-1-amine
CID 53321125
2-[[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl 2-methylpropanoate
CID 56596094
propan-2-yl N-[1-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]-2-methylpropan-2-yl]carbamate
CID 56596344
(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N,N,3-trimethylbutan-1-amine
CID 121492395
N-[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-ethylpentyl]-2-methoxyacetamide
CID 13279955
4-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]-2-ethylbutanamide
CID 66824346
2-[[1-[1-(4-ethoxyphenyl)cyclobutyl]-3-methylbutyl]amino]ethyl butanoate
CID 56596243
1-[1-(3,4-dichlorophenyl)cyclobutyl]-1-(dimethylamino)butan-2-one
CID 19823701
N-(3-aminobutyl)-1-(3,4-dichlorophenyl)cyclobutane-1-carboxamide
CID 119495916
2-amino-N-[1-[1-(4-chlorophenyl)cyclobutyl]-3-methylbutyl]propanamide;hydrochloride
CID 46196257

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]carbamate?
The IUPAC name of propan-2-yl N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]carbamate (CID 56596298) is propan-2-yl N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]carbamate.
What is the SMILES notation for propan-2-yl N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]carbamate?
The canonical SMILES for propan-2-yl N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]carbamate is CC(C)CC(NCCNC(=O)OC(C)C)C1(c2ccc(Cl)c(Cl)c2)CCC1.
What is the InChIKey of propan-2-yl N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]carbamate?
The InChIKey is FZDMAHSCHVOSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32Cl2N2O2/c1-14(2)12-19(24-10-11-25-20(26)27-15(3)4)21(8-5-9-21)16-6-7-17(22)18(23)13-16/h6-7,13-15,19,24H,5,8-12H2,1-4H3,(H,25,26).
What are the key properties of propan-2-yl N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]carbamate?
propan-2-yl N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]carbamate has a molecular weight of 415.41 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]carbamate is sourced from PubChem (CID 56596298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).