(5-amino-2-methylphenyl)-[4-(3,5-dimethoxyanilino)piperidin-1-yl]methanone;dihydrochloride

C21H29Cl2N3O3 — CID 120647636

IUPAC(5-amino-2-methylphenyl)-[4-(3,5-dimethoxyanilino)piperidin-1-yl]methanone;dihydrochloride
SMILESCOc1cc(NC2CCN(C(=O)c3cc(N)ccc3C)CC2)cc(OC)c1.Cl.Cl
InChIInChI=1S/C21H27N3O3.2ClH/c1-14-4-5-15(22)10-20(14)21(25)24-8-6-16(7-9-24)23-17-11-18(26-2)13-19(12-17)27-3;;/h4-5,10-13,16,23H,6-9,22H2,1-3H3;2*1H
InChIKeyYCWZDLCOLJFTNE-UHFFFAOYSA-N
MW442.39 g/mol
LogP4.15
Rot. Bonds5

About (5-amino-2-methylphenyl)-[4-(3,5-dimethoxyanilino)piperidin-1-yl]methanone;dihydrochloride

(5-amino-2-methylphenyl)-[4-(3,5-dimethoxyanilino)piperidin-1-yl]methanone;dihydrochloride (PubChem CID 120647636) has the molecular formula C21H29Cl2N3O3 and a molecular weight of 442.39 g/mol. Its IUPAC name is (5-amino-2-methylphenyl)-[4-(3,5-dimethoxyanilino)piperidin-1-yl]methanone;dihydrochloride.

Molecular Properties

Compound Name(5-amino-2-methylphenyl)-[4-(3,5-dimethoxyanilino)piperidin-1-yl]methanone;dihydrochloride
PubChem CID120647636
Molecular FormulaC21H29Cl2N3O3
Molecular Weight442.39 g/mol
Exact Mass441.16
IUPAC Name(5-amino-2-methylphenyl)-[4-(3,5-dimethoxyanilino)piperidin-1-yl]methanone;dihydrochloride
SMILESCOc1cc(NC2CCN(C(=O)c3cc(N)ccc3C)CC2)cc(OC)c1.Cl.Cl
InChIInChI=1S/C21H27N3O3.2ClH/c1-14-4-5-15(22)10-20(14)21(25)24-8-6-16(7-9-24)23-17-11-18(26-2)13-19(12-17)27-3;;/h4-5,10-13,16,23H,6-9,22H2,1-3H3;2*1H
InChIKeyYCWZDLCOLJFTNE-UHFFFAOYSA-N
XLogP4.15
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(5-amino-2-methylbenzoyl)piperidin-4-yl]-2-methylpropanamide
CID 120623742
(5-amino-2-methylphenyl)-[4-(3-methoxyphenyl)piperazin-1-yl]methanone
CID 120639741
(5-amino-2-methylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103504921
(5-amino-2-methylphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone;dihydrochloride
CID 120641373
(5-amino-2-methylphenyl)-(4-methylazepan-1-yl)methanone;hydrochloride
CID 120626598
(5-amino-2-methylphenyl)-[4-(2-methylpropoxy)piperidin-1-yl]methanone
CID 120624806
6-[4-(3,5-dimethoxyanilino)piperidine-1-carbonyl]pyridine-3-carboxylic acid
CID 154771492
1-[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 120626340
3-(2-aminophenyl)-1-[4-(3,5-dimethoxyanilino)piperidin-1-yl]propan-1-one;dihydrochloride
CID 120613445
4-(3-bromo-5-methoxyanilino)piperidine-1-carboxamide
CID 82858235
N-(5-amino-2-methylphenyl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carboxamide
CID 120568265
(5-amino-2-methylphenyl)-(4-ethylpiperazin-1-yl)methanone
CID 61289642

Frequently Asked Questions

What is the IUPAC name of (5-amino-2-methylphenyl)-[4-(3,5-dimethoxyanilino)piperidin-1-yl]methanone;dihydrochloride?
The IUPAC name of (5-amino-2-methylphenyl)-[4-(3,5-dimethoxyanilino)piperidin-1-yl]methanone;dihydrochloride (CID 120647636) is (5-amino-2-methylphenyl)-[4-(3,5-dimethoxyanilino)piperidin-1-yl]methanone;dihydrochloride.
What is the SMILES notation for (5-amino-2-methylphenyl)-[4-(3,5-dimethoxyanilino)piperidin-1-yl]methanone;dihydrochloride?
The canonical SMILES for (5-amino-2-methylphenyl)-[4-(3,5-dimethoxyanilino)piperidin-1-yl]methanone;dihydrochloride is COc1cc(NC2CCN(C(=O)c3cc(N)ccc3C)CC2)cc(OC)c1.Cl.Cl.
What is the InChIKey of (5-amino-2-methylphenyl)-[4-(3,5-dimethoxyanilino)piperidin-1-yl]methanone;dihydrochloride?
The InChIKey is YCWZDLCOLJFTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3.2ClH/c1-14-4-5-15(22)10-20(14)21(25)24-8-6-16(7-9-24)23-17-11-18(26-2)13-19(12-17)27-3;;/h4-5,10-13,16,23H,6-9,22H2,1-3H3;2*1H.
What are the key properties of (5-amino-2-methylphenyl)-[4-(3,5-dimethoxyanilino)piperidin-1-yl]methanone;dihydrochloride?
(5-amino-2-methylphenyl)-[4-(3,5-dimethoxyanilino)piperidin-1-yl]methanone;dihydrochloride has a molecular weight of 442.39 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-2-methylphenyl)-[4-(3,5-dimethoxyanilino)piperidin-1-yl]methanone;dihydrochloride is sourced from PubChem (CID 120647636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).