methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[(N-propanoylanilino)methyl]piperidine-1-carboxylate;propanoyl chloride

C34H49ClN4O6 — CID 161345821

IUPACmethyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[(N-propanoylanilino)methyl]piperidine-1-carboxylate;propanoyl chloride
SMILESCCC(=O)Cl.CCC(=O)N(CC1CCCN(C(=O)OC)C1)c1ccccc1.COC(=O)N1CCCC(CNc2ccccc2)C1
InChIInChI=1S/C17H24N2O3.C14H20N2O2.C3H5ClO/c1-3-16(20)19(15-9-5-4-6-10-15)13-14-8-7-11-18(12-14)17(21)22-2;1-18-14(17)16-9-5-6-12(11-16)10-15-13-7-3-2-4-8-13;1-2-3(4)5/h4-6,9-10,14H,3,7-8,11-13H2,1-2H3;2-4,7-8,12,15H,5-6,9-11H2,1H3;2H2,1H3
InChIKeyVNGUIJAXPBQVRO-UHFFFAOYSA-N
MW645.24 g/mol
LogP6.65
Rot. Bonds8

About methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[(N-propanoylanilino)methyl]piperidine-1-carboxylate;propanoyl chloride

methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[(N-propanoylanilino)methyl]piperidine-1-carboxylate;propanoyl chloride (PubChem CID 161345821) has the molecular formula C34H49ClN4O6 and a molecular weight of 645.24 g/mol. Its IUPAC name is methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[(N-propanoylanilino)methyl]piperidine-1-carboxylate;propanoyl chloride.

Molecular Properties

Compound Namemethyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[(N-propanoylanilino)methyl]piperidine-1-carboxylate;propanoyl chloride
PubChem CID161345821
Molecular FormulaC34H49ClN4O6
Molecular Weight645.24 g/mol
Exact Mass644.33
IUPAC Namemethyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[(N-propanoylanilino)methyl]piperidine-1-carboxylate;propanoyl chloride
SMILESCCC(=O)Cl.CCC(=O)N(CC1CCCN(C(=O)OC)C1)c1ccccc1.COC(=O)N1CCCC(CNc2ccccc2)C1
InChIInChI=1S/C17H24N2O3.C14H20N2O2.C3H5ClO/c1-3-16(20)19(15-9-5-4-6-10-15)13-14-8-7-11-18(12-14)17(21)22-2;1-18-14(17)16-9-5-6-12(11-16)10-15-13-7-3-2-4-8-13;1-2-3(4)5/h4-6,9-10,14H,3,7-8,11-13H2,1-2H3;2-4,7-8,12,15H,5-6,9-11H2,1H3;2H2,1H3
InChIKeyVNGUIJAXPBQVRO-UHFFFAOYSA-N
XLogP6.65
TPSA108.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.24
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cyclopropanecarbonyl chloride;methyl 3-(anilinomethyl)azetidine-1-carboxylate;methyl 3-[[N-(cyclopropanecarbonyl)anilino]methyl]azetidine-1-carboxylate
CID 91222548
benzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate
CID 20598087
N-[(4-acetylmorpholin-2-yl)methyl]-N-phenylpropanamide;1-[2-(anilinomethyl)morpholin-4-yl]ethanone;propanoyl chloride
CID 90979805
tert-butyl 3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate;tert-butyl 3-[(2-fluoro-N-propanoylanilino)methyl]piperidine-1-carboxylate;N-(2-fluorophenyl)-N-[[1-(2-phenylethyl)piperidin-3-yl]methyl]propanamide;methane;propanoyl chloride
CID 157223947
N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]aniline;N-[(4-benzyl-1,4-oxazepan-2-yl)methyl]-N-phenylpropanamide;propanoyl chloride
CID 160952967
tert-butyl 3-[5-(N-propanoylanilino)pentyl]piperidine-1-carboxylate
CID 142167427
N-phenyl-N-[[(3R)-1-(2-phenylpropyl)piperidin-3-yl]methyl]propanamide
CID 59101556
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
N-phenyl-N-[[1-[(2-phenylethylamino)methyl]azepan-3-yl]methyl]propanamide
CID 57086462
[1-phenyl-2-[3-[(N-propanoylanilino)methyl]piperidin-1-yl]ethyl] propanoate
CID 20598068
butyl 3-[[N-(thiophene-2-carbonyl)anilino]methyl]piperidine-1-carboxylate
CID 142030476
tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate
CID 126811170

Frequently Asked Questions

What is the IUPAC name of methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[(N-propanoylanilino)methyl]piperidine-1-carboxylate;propanoyl chloride?
The IUPAC name of methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[(N-propanoylanilino)methyl]piperidine-1-carboxylate;propanoyl chloride (CID 161345821) is methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[(N-propanoylanilino)methyl]piperidine-1-carboxylate;propanoyl chloride.
What is the SMILES notation for methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[(N-propanoylanilino)methyl]piperidine-1-carboxylate;propanoyl chloride?
The canonical SMILES for methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[(N-propanoylanilino)methyl]piperidine-1-carboxylate;propanoyl chloride is CCC(=O)Cl.CCC(=O)N(CC1CCCN(C(=O)OC)C1)c1ccccc1.COC(=O)N1CCCC(CNc2ccccc2)C1.
What is the InChIKey of methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[(N-propanoylanilino)methyl]piperidine-1-carboxylate;propanoyl chloride?
The InChIKey is VNGUIJAXPBQVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3.C14H20N2O2.C3H5ClO/c1-3-16(20)19(15-9-5-4-6-10-15)13-14-8-7-11-18(12-14)17(21)22-2;1-18-14(17)16-9-5-6-12(11-16)10-15-13-7-3-2-4-8-13;1-2-3(4)5/h4-6,9-10,14H,3,7-8,11-13H2,1-2H3;2-4,7-8,12,15H,5-6,9-11H2,1H3;2H2,1H3.
What are the key properties of methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[(N-propanoylanilino)methyl]piperidine-1-carboxylate;propanoyl chloride?
methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[(N-propanoylanilino)methyl]piperidine-1-carboxylate;propanoyl chloride has a molecular weight of 645.24 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(anilinomethyl)piperidine-1-carboxylate;methyl 3-[(N-propanoylanilino)methyl]piperidine-1-carboxylate;propanoyl chloride is sourced from PubChem (CID 161345821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).