1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one;hydrochloride

C21H33ClN2O2 — CID 119625531

IUPAC1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one;hydrochloride
SMILESCc1ccc(OCCCC(=O)N2CCC(NCC3CC3)CC2)cc1C.Cl
InChIInChI=1S/C21H32N2O2.ClH/c1-16-5-8-20(14-17(16)2)25-13-3-4-21(24)23-11-9-19(10-12-23)22-15-18-6-7-18;/h5,8,14,18-19,22H,3-4,6-7,9-13,15H2,1-2H3;1H
InChIKeyPBZFNCSIRLKXPW-UHFFFAOYSA-N
MW380.96 g/mol
LogP3.87
Rot. Bonds8

About 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one;hydrochloride

1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one;hydrochloride (PubChem CID 119625531) has the molecular formula C21H33ClN2O2 and a molecular weight of 380.96 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one;hydrochloride
PubChem CID119625531
Molecular FormulaC21H33ClN2O2
Molecular Weight380.96 g/mol
Exact Mass380.22
IUPAC Name1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one;hydrochloride
SMILESCc1ccc(OCCCC(=O)N2CCC(NCC3CC3)CC2)cc1C.Cl
InChIInChI=1S/C21H32N2O2.ClH/c1-16-5-8-20(14-17(16)2)25-13-3-4-21(24)23-11-9-19(10-12-23)22-15-18-6-7-18;/h5,8,14,18-19,22H,3-4,6-7,9-13,15H2,1-2H3;1H
InChIKeyPBZFNCSIRLKXPW-UHFFFAOYSA-N
XLogP3.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.96
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,4-dimethylphenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one
CID 124613384
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-methoxybutan-1-one;hydrochloride
CID 119622312
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-phenoxypropan-1-one;hydrochloride
CID 119623158
6-[4-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-oxobutoxy]-3,4-dihydro-1H-quinolin-2-one
CID 119623333
3-(3-bromophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
CID 119622818
4-(3,4-dimethylphenoxy)-1-[(3R,4S)-3-methoxy-4-methylpiperidin-1-yl]butan-1-one
CID 99789418
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-6-(4-methoxyphenyl)hexan-1-one;hydrochloride
CID 119622930
4-(4-methoxyphenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one;hydrochloride
CID 119559826
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one;hydrochloride
CID 119624379
2-(3,4-dimethylphenoxy)-N-[1-(3-phenoxypropanoyl)piperidin-4-yl]acetamide
CID 108553005
N-[1-[4-(4-chloro-3-methylphenoxy)butanoyl]piperidin-4-yl]-2-methylbenzamide
CID 39512383
1-[4-(3-aminopropoxy)piperidin-1-yl]-3-(3,4-dimethylphenoxy)propan-1-one
CID 119664515

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one;hydrochloride?
The IUPAC name of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one;hydrochloride (CID 119625531) is 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one;hydrochloride is Cc1ccc(OCCCC(=O)N2CCC(NCC3CC3)CC2)cc1C.Cl.
What is the InChIKey of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one;hydrochloride?
The InChIKey is PBZFNCSIRLKXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2.ClH/c1-16-5-8-20(14-17(16)2)25-13-3-4-21(24)23-11-9-19(10-12-23)22-15-18-6-7-18;/h5,8,14,18-19,22H,3-4,6-7,9-13,15H2,1-2H3;1H.
What are the key properties of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one;hydrochloride?
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one;hydrochloride has a molecular weight of 380.96 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one;hydrochloride is sourced from PubChem (CID 119625531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).