N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;dihydrochloride

C16H24BrCl2N3O — CID 119860652

IUPACN-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCC1CCN(c2ccc(Br)cc2)C1)C1CCCN1
InChIInChI=1S/C16H22BrN3O.2ClH/c17-13-3-5-14(6-4-13)20-9-7-12(11-20)10-19-16(21)15-2-1-8-18-15;;/h3-6,12,15,18H,1-2,7-11H2,(H,19,21);2*1H
InChIKeyFHWQAOLMPCTJGX-UHFFFAOYSA-N
MW425.20 g/mol
LogP2.99
Rot. Bonds4

About N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;dihydrochloride

N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 119860652) has the molecular formula C16H24BrCl2N3O and a molecular weight of 425.20 g/mol. Its IUPAC name is N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
PubChem CID119860652
Molecular FormulaC16H24BrCl2N3O
Molecular Weight425.20 g/mol
Exact Mass423.05
IUPAC NameN-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCC1CCN(c2ccc(Br)cc2)C1)C1CCCN1
InChIInChI=1S/C16H22BrN3O.2ClH/c17-13-3-5-14(6-4-13)20-9-7-12(11-20)10-19-16(21)15-2-1-8-18-15;;/h3-6,12,15,18H,1-2,7-11H2,(H,19,21);2*1H
InChIKeyFHWQAOLMPCTJGX-UHFFFAOYSA-N
XLogP2.99
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.20
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide
CID 122081483
(2R)-N-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]piperidine-2-carboxamide;dihydrochloride
CID 119870988
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]morpholine-3-carboxamide;dihydrochloride
CID 119862600
1-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]cyclopentane-1-carboxamide;dihydrochloride
CID 119860624
3-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119860620
(2R)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]propanamide
CID 119860635
N-[(1-cyclopropylpyrrolidin-3-yl)methyl]pyrrolidine-2-carboxamide
CID 54927244
(2S)-N-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 122081520
N-[[1-(4-fluorophenyl)pyrrolidin-3-yl]methyl]cyclopentanecarboxamide
CID 110414259
(2S)-2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-3,3-dimethylbutanamide;dihydrochloride
CID 119860636
N-[[(3R)-1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-1H-imidazole-5-carboxamide
CID 95294595
2-amino-N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-phenylacetamide
CID 119860603

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;dihydrochloride?
The IUPAC name of N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;dihydrochloride (CID 119860652) is N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;dihydrochloride is Cl.Cl.O=C(NCC1CCN(c2ccc(Br)cc2)C1)C1CCCN1.
What is the InChIKey of N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;dihydrochloride?
The InChIKey is FHWQAOLMPCTJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O.2ClH/c17-13-3-5-14(6-4-13)20-9-7-12(11-20)10-19-16(21)15-2-1-8-18-15;;/h3-6,12,15,18H,1-2,7-11H2,(H,19,21);2*1H.
What are the key properties of N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;dihydrochloride?
N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 425.20 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]pyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 119860652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).