1-[3-[[(2-anilinoacetyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;dihydrochloride

C20H27Cl2N5O2 — CID 119877052

IUPAC1-[3-[[(2-anilinoacetyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;dihydrochloride
SMILESCl.Cl.NC(=O)C1CCN(c2ncccc2CNC(=O)CNc2ccccc2)CC1
InChIInChI=1S/C20H25N5O2.2ClH/c21-19(27)15-8-11-25(12-9-15)20-16(5-4-10-22-20)13-24-18(26)14-23-17-6-2-1-3-7-17;;/h1-7,10,15,23H,8-9,11-14H2,(H2,21,27)(H,24,26);2*1H
InChIKeyBNBNRFUZWMHKJC-UHFFFAOYSA-N
MW440.38 g/mol
LogP2.36
Rot. Bonds7

About 1-[3-[[(2-anilinoacetyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;dihydrochloride

1-[3-[[(2-anilinoacetyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;dihydrochloride (PubChem CID 119877052) has the molecular formula C20H27Cl2N5O2 and a molecular weight of 440.38 g/mol. Its IUPAC name is 1-[3-[[(2-anilinoacetyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;dihydrochloride.

Molecular Properties

Compound Name1-[3-[[(2-anilinoacetyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;dihydrochloride
PubChem CID119877052
Molecular FormulaC20H27Cl2N5O2
Molecular Weight440.38 g/mol
Exact Mass439.15
IUPAC Name1-[3-[[(2-anilinoacetyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;dihydrochloride
SMILESCl.Cl.NC(=O)C1CCN(c2ncccc2CNC(=O)CNc2ccccc2)CC1
InChIInChI=1S/C20H25N5O2.2ClH/c21-19(27)15-8-11-25(12-9-15)20-16(5-4-10-22-20)13-24-18(26)14-23-17-6-2-1-3-7-17;;/h1-7,10,15,23H,8-9,11-14H2,(H2,21,27)(H,24,26);2*1H
InChIKeyBNBNRFUZWMHKJC-UHFFFAOYSA-N
XLogP2.36
TPSA100.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[[(2-fluorophenyl)methylamino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 56827310
1-[3-[[[N-[(2-ethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111635995
1-[3-[(2-methylpropylamino)methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 103880534
4-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methylcarbamoylamino]-2,2-dimethylbutanoic acid
CID 122126560
1-[3-[[(2-phenylquinazolin-4-yl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 133286261
1-[3-[[[N'-methyl-N-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111947908
1-[3-[(quinolin-2-ylamino)methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 133286260
1-[3-[[(N-cyclopentyl-N'-methylcarbamimidoyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 110992163
N-[[2-(4-carbamoylpiperidin-1-yl)-3-pyridinyl]methyl]-4-ethyl-1,3-thiazole-5-carboxamide
CID 136517057
1-[3-[[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111244267
1-[3-[[[N'-methyl-N-(3-phenoxypropyl)carbamimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 111418159
1-[3-[[[N-methyl-C-[3-(2-methylpropyl)pyrrolidin-1-yl]carbonimidoyl]amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;hydroiodide
CID 111734618

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2-anilinoacetyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;dihydrochloride?
The IUPAC name of 1-[3-[[(2-anilinoacetyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;dihydrochloride (CID 119877052) is 1-[3-[[(2-anilinoacetyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;dihydrochloride.
What is the SMILES notation for 1-[3-[[(2-anilinoacetyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;dihydrochloride?
The canonical SMILES for 1-[3-[[(2-anilinoacetyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;dihydrochloride is Cl.Cl.NC(=O)C1CCN(c2ncccc2CNC(=O)CNc2ccccc2)CC1.
What is the InChIKey of 1-[3-[[(2-anilinoacetyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;dihydrochloride?
The InChIKey is BNBNRFUZWMHKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2.2ClH/c21-19(27)15-8-11-25(12-9-15)20-16(5-4-10-22-20)13-24-18(26)14-23-17-6-2-1-3-7-17;;/h1-7,10,15,23H,8-9,11-14H2,(H2,21,27)(H,24,26);2*1H.
What are the key properties of 1-[3-[[(2-anilinoacetyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;dihydrochloride?
1-[3-[[(2-anilinoacetyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;dihydrochloride has a molecular weight of 440.38 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2-anilinoacetyl)amino]methyl]-2-pyridinyl]piperidine-4-carboxamide;dihydrochloride is sourced from PubChem (CID 119877052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).