(6R)-1-[2-[bis(methylideneamino)amino]benzoyl]-6-methylpiperidine-3-carboxylic acid;ethane

C18H26N4O3 — CID 145069806

IUPAC(6R)-1-[2-[bis(methylideneamino)amino]benzoyl]-6-methylpiperidine-3-carboxylic acid;ethane
SMILESC=NN(N=C)c1ccccc1C(=O)N1CC(C(=O)O)CC[C@H]1C.CC
InChIInChI=1S/C16H20N4O3.C2H6/c1-11-8-9-12(16(22)23)10-19(11)15(21)13-6-4-5-7-14(13)20(17-2)18-3;1-2/h4-7,11-12H,2-3,8-10H2,1H3,(H,22,23);1-2H3/t11-,12?;/m1./s1
InChIKeyGABJWSYVGGBRSU-BAVFUAOSSA-N
MW346.43 g/mol
LogP3.08
Rot. Bonds5

About (6R)-1-[2-[bis(methylideneamino)amino]benzoyl]-6-methylpiperidine-3-carboxylic acid;ethane

(6R)-1-[2-[bis(methylideneamino)amino]benzoyl]-6-methylpiperidine-3-carboxylic acid;ethane (PubChem CID 145069806) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is (6R)-1-[2-[bis(methylideneamino)amino]benzoyl]-6-methylpiperidine-3-carboxylic acid;ethane.

Molecular Properties

Compound Name(6R)-1-[2-[bis(methylideneamino)amino]benzoyl]-6-methylpiperidine-3-carboxylic acid;ethane
PubChem CID145069806
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name(6R)-1-[2-[bis(methylideneamino)amino]benzoyl]-6-methylpiperidine-3-carboxylic acid;ethane
SMILESC=NN(N=C)c1ccccc1C(=O)N1CC(C(=O)O)CC[C@H]1C.CC
InChIInChI=1S/C16H20N4O3.C2H6/c1-11-8-9-12(16(22)23)10-19(11)15(21)13-6-4-5-7-14(13)20(17-2)18-3;1-2/h4-7,11-12H,2-3,8-10H2,1H3,(H,22,23);1-2H3/t11-,12?;/m1./s1
InChIKeyGABJWSYVGGBRSU-BAVFUAOSSA-N
XLogP3.08
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxypyridine-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083487
1-(5-fluoro-2-iodobenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122113714
6-methyl-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid
CID 122083564
1-(isoquinoline-5-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122113249
1-(3-amino-2-phenylpyridine-4-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122112704
(3R,6S)-6-methyl-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 169210694
1-(4,5-dimethylthiophene-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122112886
1-(2,5-dimethylfuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083917
6-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazine-8-carbonyl)piperidine-3-carboxylic acid
CID 122113645
[(3R)-3-aminopiperidin-1-yl]-[2-[bis(methylideneamino)amino]phenyl]methanone
CID 144636179
6-methyl-1-[(2R)-2-phenylpropanoyl]piperidine-3-carboxylic acid
CID 122112962
1-(furan-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083728

Frequently Asked Questions

What is the IUPAC name of (6R)-1-[2-[bis(methylideneamino)amino]benzoyl]-6-methylpiperidine-3-carboxylic acid;ethane?
The IUPAC name of (6R)-1-[2-[bis(methylideneamino)amino]benzoyl]-6-methylpiperidine-3-carboxylic acid;ethane (CID 145069806) is (6R)-1-[2-[bis(methylideneamino)amino]benzoyl]-6-methylpiperidine-3-carboxylic acid;ethane.
What is the SMILES notation for (6R)-1-[2-[bis(methylideneamino)amino]benzoyl]-6-methylpiperidine-3-carboxylic acid;ethane?
The canonical SMILES for (6R)-1-[2-[bis(methylideneamino)amino]benzoyl]-6-methylpiperidine-3-carboxylic acid;ethane is C=NN(N=C)c1ccccc1C(=O)N1CC(C(=O)O)CC[C@H]1C.CC.
What is the InChIKey of (6R)-1-[2-[bis(methylideneamino)amino]benzoyl]-6-methylpiperidine-3-carboxylic acid;ethane?
The InChIKey is GABJWSYVGGBRSU-BAVFUAOSSA-N. The full InChI is InChI=1S/C16H20N4O3.C2H6/c1-11-8-9-12(16(22)23)10-19(11)15(21)13-6-4-5-7-14(13)20(17-2)18-3;1-2/h4-7,11-12H,2-3,8-10H2,1H3,(H,22,23);1-2H3/t11-,12?;/m1./s1.
What are the key properties of (6R)-1-[2-[bis(methylideneamino)amino]benzoyl]-6-methylpiperidine-3-carboxylic acid;ethane?
(6R)-1-[2-[bis(methylideneamino)amino]benzoyl]-6-methylpiperidine-3-carboxylic acid;ethane has a molecular weight of 346.43 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-1-[2-[bis(methylideneamino)amino]benzoyl]-6-methylpiperidine-3-carboxylic acid;ethane is sourced from PubChem (CID 145069806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).