4-[[(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]butanamide

C19H28Cl2N2O — CID 56596390

IUPAC4-[[(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]butanamide
SMILESCC(C)C[C@H](NCCCC(N)=O)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C19H28Cl2N2O/c1-13(2)11-17(23-10-3-5-18(22)24)19(8-4-9-19)14-6-7-15(20)16(21)12-14/h6-7,12-13,17,23H,3-5,8-11H2,1-2H3,(H2,22,24)/t17-/m0/s1
InChIKeyLOAMESGVVPSFCK-KRWDZBQOSA-N
MW371.35 g/mol
LogP4.68
Rot. Bonds9

About 4-[[(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]butanamide

4-[[(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]butanamide (PubChem CID 56596390) has the molecular formula C19H28Cl2N2O and a molecular weight of 371.35 g/mol. Its IUPAC name is 4-[[(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]butanamide.

Molecular Properties

Compound Name4-[[(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]butanamide
PubChem CID56596390
Molecular FormulaC19H28Cl2N2O
Molecular Weight371.35 g/mol
Exact Mass370.16
IUPAC Name4-[[(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]butanamide
SMILESCC(C)C[C@H](NCCCC(N)=O)C1(c2ccc(Cl)c(Cl)c2)CCC1
InChIInChI=1S/C19H28Cl2N2O/c1-13(2)11-17(23-10-3-5-18(22)24)19(8-4-9-19)14-6-7-15(20)16(21)12-14/h6-7,12-13,17,23H,3-5,8-11H2,1-2H3,(H2,22,24)/t17-/m0/s1
InChIKeyLOAMESGVVPSFCK-KRWDZBQOSA-N
XLogP4.68
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(+/-)-threo-3'',4''-Dichloromethylphenidate amide
CID 52941144
1-(3,4-Dichlorophenyl)-N-methyl-alpha-(2-methylpropyl)cyclohexanemethanamine
CID 53321125
(1R)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-N-(4-ethoxybutyl)-3-methylbutan-1-amine
CID 71600027
ethyl N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]carbamate
CID 76371483
US9096515, 33a-(R)-Isomer
CID 118797791
2-(3,4-Dichloro-phenyl)-N-methyl-N-(2-methyl-1-methylaminomethyl-propyl)-acetamide
CID 15130822
1-[(3,4-dichlorophenyl)-phenylmethyl]-N-propylpiperidine-4-carboxamide
CID 44528936
cis-(1R,2S)-2-(aminomethyl)-1-(3,4-dichlorophenyl)-N,N-diethylcyclopropane-1-carboxamide;hydrochloride
CID 49797281
cis-(1S,2R)-2-(aminomethyl)-1-(3,4-dichlorophenyl)-N,N-diethylcyclopropane-1-carboxamide;hydrochloride
CID 49797289
Antifungal agent 18
CID 163198556
2-[[1-[1-(3,4-Dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl propanoate
CID 56596193
N-[2-[[1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]ethyl]butanamide
CID 56596345

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]butanamide?
The IUPAC name of 4-[[(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]butanamide (CID 56596390) is 4-[[(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]butanamide.
What is the SMILES notation for 4-[[(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]butanamide?
The canonical SMILES for 4-[[(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]butanamide is CC(C)C[C@H](NCCCC(N)=O)C1(c2ccc(Cl)c(Cl)c2)CCC1.
What is the InChIKey of 4-[[(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]butanamide?
The InChIKey is LOAMESGVVPSFCK-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28Cl2N2O/c1-13(2)11-17(23-10-3-5-18(22)24)19(8-4-9-19)14-6-7-15(20)16(21)12-14/h6-7,12-13,17,23H,3-5,8-11H2,1-2H3,(H2,22,24)/t17-/m0/s1.
What are the key properties of 4-[[(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]butanamide?
4-[[(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]butanamide has a molecular weight of 371.35 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-[1-(3,4-dichlorophenyl)cyclobutyl]-3-methylbutyl]amino]butanamide is sourced from PubChem (CID 56596390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).