1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]indiginane-2-carboxamide;dihydrochloride

C18H30Cl2InN3O — CID 142683542

IUPAC1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]indiginane-2-carboxamide;dihydrochloride
SMILESCc1cccc(CN2CCN([In]3CCCCC3C(N)=O)CC2)c1.Cl.Cl
InChIInChI=1S/C12H17N2.C6H11NO.2ClH.In/c1-11-3-2-4-12(9-11)10-14-7-5-13-6-8-14;1-2-3-4-5-6(7)8;;;/h2-4,9H,5-8,10H2,1H3;5H,1-4H2,(H2,7,8);2*1H;/q-1;;;;+1
InChIKeyQEMHVMSOIPKRAB-UHFFFAOYSA-N
MW490.18 g/mol
LogP2.99
Rot. Bonds4

About 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]indiginane-2-carboxamide;dihydrochloride

1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]indiginane-2-carboxamide;dihydrochloride (PubChem CID 142683542) has the molecular formula C18H30Cl2InN3O and a molecular weight of 490.18 g/mol. Its IUPAC name is 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]indiginane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]indiginane-2-carboxamide;dihydrochloride
PubChem CID142683542
Molecular FormulaC18H30Cl2InN3O
Molecular Weight490.18 g/mol
Exact Mass489.08
IUPAC Name1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]indiginane-2-carboxamide;dihydrochloride
SMILESCc1cccc(CN2CCN([In]3CCCCC3C(N)=O)CC2)c1.Cl.Cl
InChIInChI=1S/C12H17N2.C6H11NO.2ClH.In/c1-11-3-2-4-12(9-11)10-14-7-5-13-6-8-14;1-2-3-4-5-6(7)8;;;/h2-4,9H,5-8,10H2,1H3;5H,1-4H2,(H2,7,8);2*1H;/q-1;;;;+1
InChIKeyQEMHVMSOIPKRAB-UHFFFAOYSA-N
XLogP2.99
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.18
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 83983411
2-[methyl-[1-[(3-methylphenyl)methyl]piperidin-4-yl]amino]acetic acid
CID 82548262
(2R)-N-cyclopentyl-2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propanamide
CID 9266173
2-[2-(hydroxymethyl)piperidin-1-yl]-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 110880963
3-methyl-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxamide
CID 143494865
5-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-5-oxopentanamide
CID 86776999
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325349
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 78793298
1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
CID 17366774
2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]acetohydrazide
CID 17221703
[(1R)-cyclohex-3-en-1-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 51970274
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanol
CID 2842776

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]indiginane-2-carboxamide;dihydrochloride?
The IUPAC name of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]indiginane-2-carboxamide;dihydrochloride (CID 142683542) is 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]indiginane-2-carboxamide;dihydrochloride.
What is the SMILES notation for 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]indiginane-2-carboxamide;dihydrochloride?
The canonical SMILES for 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]indiginane-2-carboxamide;dihydrochloride is Cc1cccc(CN2CCN([In]3CCCCC3C(N)=O)CC2)c1.Cl.Cl.
What is the InChIKey of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]indiginane-2-carboxamide;dihydrochloride?
The InChIKey is QEMHVMSOIPKRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2.C6H11NO.2ClH.In/c1-11-3-2-4-12(9-11)10-14-7-5-13-6-8-14;1-2-3-4-5-6(7)8;;;/h2-4,9H,5-8,10H2,1H3;5H,1-4H2,(H2,7,8);2*1H;/q-1;;;;+1.
What are the key properties of 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]indiginane-2-carboxamide;dihydrochloride?
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]indiginane-2-carboxamide;dihydrochloride has a molecular weight of 490.18 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]indiginane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 142683542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).