1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one;hydrochloride

C19H27Cl3N2O2 — CID 119624379

IUPAC1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one;hydrochloride
SMILESCl.O=C(CCCOc1cccc(Cl)c1Cl)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C19H26Cl2N2O2.ClH/c20-16-3-1-4-17(19(16)21)25-12-2-5-18(24)23-10-8-15(9-11-23)22-13-14-6-7-14;/h1,3-4,14-15,22H,2,5-13H2;1H
InChIKeyADFGBKFENSHCBS-UHFFFAOYSA-N
MW421.80 g/mol
LogP4.56
Rot. Bonds8

About 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one;hydrochloride

1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one;hydrochloride (PubChem CID 119624379) has the molecular formula C19H27Cl3N2O2 and a molecular weight of 421.80 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one;hydrochloride
PubChem CID119624379
Molecular FormulaC19H27Cl3N2O2
Molecular Weight421.80 g/mol
Exact Mass420.11
IUPAC Name1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one;hydrochloride
SMILESCl.O=C(CCCOc1cccc(Cl)c1Cl)N1CCC(NCC2CC2)CC1
InChIInChI=1S/C19H26Cl2N2O2.ClH/c20-16-3-1-4-17(19(16)21)25-12-2-5-18(24)23-10-8-15(9-11-23)22-13-14-6-7-14;/h1,3-4,14-15,22H,2,5-13H2;1H
InChIKeyADFGBKFENSHCBS-UHFFFAOYSA-N
XLogP4.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.80
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one
CID 119486137
4-(2,3-dichlorophenoxy)-1-[(3R)-3-(methylaminomethyl)piperidin-1-yl]butan-1-one
CID 124594630
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
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(3,4-dimethylphenoxy)butan-1-one;hydrochloride
CID 119625531
N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]butanamide
CID 108565449
N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-2-ethylbutanamide
CID 108555612
3-(4-chloro-2-nitrophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one
CID 119623516
N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]-3-phenylpropanamide
CID 108555450
N-[1-[4-(2-chlorophenoxy)butanoyl]piperidin-4-yl]pyridine-2-carboxamide
CID 49488608
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone;hydrochloride
CID 119624635
4-(2-bromophenoxy)-1-[4-(methylamino)piperidin-1-yl]butan-1-one
CID 119562734

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one;hydrochloride?
The IUPAC name of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one;hydrochloride (CID 119624379) is 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one;hydrochloride?
The canonical SMILES for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one;hydrochloride is Cl.O=C(CCCOc1cccc(Cl)c1Cl)N1CCC(NCC2CC2)CC1.
What is the InChIKey of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one;hydrochloride?
The InChIKey is ADFGBKFENSHCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2N2O2.ClH/c20-16-3-1-4-17(19(16)21)25-12-2-5-18(24)23-10-8-15(9-11-23)22-13-14-6-7-14;/h1,3-4,14-15,22H,2,5-13H2;1H.
What are the key properties of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one;hydrochloride?
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-(2,3-dichlorophenoxy)butan-1-one;hydrochloride has a molecular weight of 421.80 g/mol, XLogP of 4.56, 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-(2,3-dichlorophenoxy)butan-1-one;hydrochloride is sourced from PubChem (CID 119624379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).