methyl 2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]butanoate

C20H30N2O3 — CID 102562883

IUPACmethyl 2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]butanoate
SMILESCCC(C(=O)NCc1cccc(CN2CCC(C)CC2)c1)C(=O)OC
InChIInChI=1S/C20H30N2O3/c1-4-18(20(24)25-3)19(23)21-13-16-6-5-7-17(12-16)14-22-10-8-15(2)9-11-22/h5-7,12,15,18H,4,8-11,13-14H2,1-3H3,(H,21,23)
InChIKeyYKZCWMKCBZZIMG-UHFFFAOYSA-N
MW346.47 g/mol
LogP2.73
Rot. Bonds7

About methyl 2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]butanoate

methyl 2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]butanoate (PubChem CID 102562883) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is methyl 2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]butanoate.

Molecular Properties

Compound Namemethyl 2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]butanoate
PubChem CID102562883
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Namemethyl 2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]butanoate
SMILESCCC(C(=O)NCc1cccc(CN2CCC(C)CC2)c1)C(=O)OC
InChIInChI=1S/C20H30N2O3/c1-4-18(20(24)25-3)19(23)21-13-16-6-5-7-17(12-16)14-22-10-8-15(2)9-11-22/h5-7,12,15,18H,4,8-11,13-14H2,1-3H3,(H,21,23)
InChIKeyYKZCWMKCBZZIMG-UHFFFAOYSA-N
XLogP2.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide
CID 119867445
1-[(3-methoxyphenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917843
1-[(4-methylphenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917627
1-[(3-chlorophenyl)methyl]-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917663
(2S)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 100647209
4-(aminomethyl)-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]oxane-4-carboxamide
CID 120940311
2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propylguanidine
CID 111226859
N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-piperidin-4-ylbutanamide
CID 119867437
2-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-propylguanidine;hydroiodide
CID 111226858
2-amino-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]-3-phenylpropanamide;dihydrochloride
CID 119845072
1-[(3-methoxyphenyl)methyl]-N-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]piperidine-4-carboxamide
CID 43917834
4-hydroxy-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 119867415

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]butanoate?
The IUPAC name of methyl 2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]butanoate (CID 102562883) is methyl 2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]butanoate.
What is the SMILES notation for methyl 2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]butanoate?
The canonical SMILES for methyl 2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]butanoate is CCC(C(=O)NCc1cccc(CN2CCC(C)CC2)c1)C(=O)OC.
What is the InChIKey of methyl 2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]butanoate?
The InChIKey is YKZCWMKCBZZIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-4-18(20(24)25-3)19(23)21-13-16-6-5-7-17(12-16)14-22-10-8-15(2)9-11-22/h5-7,12,15,18H,4,8-11,13-14H2,1-3H3,(H,21,23).
What are the key properties of methyl 2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]butanoate?
methyl 2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]butanoate has a molecular weight of 346.47 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]butanoate is sourced from PubChem (CID 102562883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).