methyl 2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate

C20H29N3O3 — CID 91786063

IUPACmethyl 2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCCC1C(=O)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C20H29N3O3/c1-26-20(25)23-13-3-2-6-18(23)19(24)21-14-16-7-9-17(10-8-16)15-22-11-4-5-12-22/h7-10,18H,2-6,11-15H2,1H3,(H,21,24)
InChIKeyUZBYFORXWPYJNS-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.52
Rot. Bonds5

About methyl 2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate

methyl 2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 91786063) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is methyl 2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
PubChem CID91786063
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Namemethyl 2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCCC1C(=O)NCc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C20H29N3O3/c1-26-20(25)23-13-3-2-6-18(23)19(24)21-14-16-7-9-17(10-8-16)15-22-11-4-5-12-22/h7-10,18H,2-6,11-15H2,1H3,(H,21,24)
InChIKeyUZBYFORXWPYJNS-UHFFFAOYSA-N
XLogP2.52
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide
CID 134039566
tert-butyl (2R)-2-[(4-methoxycarbonylphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 98990393
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
trans-(1R,2R)-2-methyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 31592161
2-methyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]cyclopropane-1-carboxamide
CID 18119455
1-(3,5-dichlorobenzoyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 55840725
methyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 110754462
tert-butyl (2R)-2-[(3-chloro-4-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 52855119
methyl 2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 91765217
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide
CID 120704106
2-N-[(4-fluorophenyl)methyl]-1-N,1-N-dimethylpyrrolidine-1,2-dicarboxamide
CID 159386470
tert-butyl (2S)-2-[(2,6-dichlorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 97173160

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of methyl 2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate (CID 91786063) is methyl 2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate is COC(=O)N1CCCCC1C(=O)NCc1ccc(CN2CCCC2)cc1.
What is the InChIKey of methyl 2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is UZBYFORXWPYJNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-26-20(25)23-13-3-2-6-18(23)19(24)21-14-16-7-9-17(10-8-16)15-22-11-4-5-12-22/h7-10,18H,2-6,11-15H2,1H3,(H,21,24).
What are the key properties of methyl 2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate?
methyl 2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 359.47 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 91786063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).