N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride

C17H24BrClN2O2 — CID 119738816

IUPACN-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.O=C(NCC1(c2cccc(Br)c2)CCOCC1)C1CCNC1
InChIInChI=1S/C17H23BrN2O2.ClH/c18-15-3-1-2-14(10-15)17(5-8-22-9-6-17)12-20-16(21)13-4-7-19-11-13;/h1-3,10,13,19H,4-9,11-12H2,(H,20,21);1H
InChIKeyOBTIGHYIXOQSOJ-UHFFFAOYSA-N
MW403.75 g/mol
LogP2.64
Rot. Bonds4

About N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride

N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride (PubChem CID 119738816) has the molecular formula C17H24BrClN2O2 and a molecular weight of 403.75 g/mol. Its IUPAC name is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride
PubChem CID119738816
Molecular FormulaC17H24BrClN2O2
Molecular Weight403.75 g/mol
Exact Mass402.07
IUPAC NameN-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride
SMILESCl.O=C(NCC1(c2cccc(Br)c2)CCOCC1)C1CCNC1
InChIInChI=1S/C17H23BrN2O2.ClH/c18-15-3-1-2-14(10-15)17(5-8-22-9-6-17)12-20-16(21)13-4-7-19-11-13;/h1-3,10,13,19H,4-9,11-12H2,(H,20,21);1H
InChIKeyOBTIGHYIXOQSOJ-UHFFFAOYSA-N
XLogP2.64
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.75
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-(3-chlorophenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide
CID 119749930
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide
CID 47060857
N-[[1-(3-bromophenyl)cyclobutyl]methyl]piperidine-3-carboxamide
CID 119301112
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]morpholine-3-carboxamide
CID 119738787
N-[[1-(3-bromophenyl)cyclopropyl]methyl]morpholine-3-carboxamide;hydrochloride
CID 119786264
N-[(1-phenylcyclobutyl)methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119699128
(2S,5R)-5-(aminomethyl)-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120788855
N-[[4-(4-fluorophenyl)oxan-4-yl]methyl]piperidine-3-carboxamide;hydrochloride
CID 119303720
N-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide
CID 119749600
N-[[1-(3-bromophenyl)cyclobutyl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119301103
N-[[1-[(3-bromophenyl)methyl]cyclopropyl]methyl]pyrrolidine-3-carboxamide
CID 167965461
N-[[1-(3-fluorophenyl)cyclopropyl]methyl]piperidine-3-carboxamide
CID 110482446

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride?
The IUPAC name of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride (CID 119738816) is N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride?
The canonical SMILES for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride is Cl.O=C(NCC1(c2cccc(Br)c2)CCOCC1)C1CCNC1.
What is the InChIKey of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride?
The InChIKey is OBTIGHYIXOQSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O2.ClH/c18-15-3-1-2-14(10-15)17(5-8-22-9-6-17)12-20-16(21)13-4-7-19-11-13;/h1-3,10,13,19H,4-9,11-12H2,(H,20,21);1H.
What are the key properties of N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride?
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride has a molecular weight of 403.75 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride is sourced from PubChem (CID 119738816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).